ChemFOnt: Showing chemical card for Pent-cis-2-en-1-ol (CFc000333550)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:44 UTC

Chemfont ID

CFc000333550

Molecule Identification

Common Name

Pent-cis-2-en-1-ol

Definition

(e)-2-penten-1-ol, also known as pent-2(E)-enol or trans-2-pentenol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, (e)-2-penten-1-ol is considered to be a fatty alcohol lipid molecule (e)-2-penten-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). (e)-2-penten-1-ol is an ethereal, fruity, and green tasting compound found in safflower and tea, which makes (e)-2-penten-1-ol a potential biomarker for the consumption of these food products (e)-2-penten-1-ol can be found primarily in feces.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z)-2-Penten-1-ol	ChEBI
(2Z)-Penten-1-ol	ChEBI
(Z)-2-Pentenol	ChEBI
(Z)-Pent-2-en-1-ol	ChEBI
2-(Z)-Pentenol	ChEBI
cis-2-Penten-1-ol	ChEBI
cis-2-Pentenol	ChEBI
cis-Pent-2-en-1-ol	ChEBI
cis-Pent-2-ene-1-ol	ChEBI
(e)-2-Pentenol	HMDB
2-(e)-Penten-1-ol	HMDB
2-Penten-1-ol	HMDB
Pent-2(e)-enol	HMDB
trans-2-Pentenol	HMDB

Chemical Formula

C₅H₁₀O

Average Molecular Weight

86.1323

Monoisotopic Molecular Weight

86.073164942

IUPAC Name

(2Z)-pent-2-en-1-ol

Traditional Name

(2Z)-pent-2-en-1-ol

CAS Registry Number

1576-96-1

SMILES

CC\C=C/CO

InChI Identifier

InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-

InChI Key

BTSIZIIPFNVMHF-ARJAWSKDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty alcohols (LMFA05000110 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0031604)
Extracellular (HMDB: HMDB0031604)

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0031604)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031604)

Source

Endogenous

Endogenous (HMDB: HMDB0031604)

Plant

Plant (HMDB: HMDB0031604)

Exogenous

Food

Food (HMDB: HMDB0031604)

Tea

Gourd

Watermelon (FooDB: FOOD00052)

Herb and spice

Herb

Peppermint (FooDB: FOOD00113)
Spearmint (FooDB: FOOD00112)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	54.8 g/L	ALOGPS
logP	1.2	ALOGPS
logP	1.04	ChemAxon
logS	-0.2	ALOGPS
pKa (Strongest Acidic)	16.08	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	27.7 m³·mol⁻¹	ChemAxon
Polarizability	10.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031604

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008237

KNApSAcK ID

C00055766

Chemspider ID

4517028

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5364919

PDB ID

Not Available

ChEBI ID

145352

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pent-cis-2-en-1-ol (CFc000333550)

MOL for CFc000333550 (Pent-cis-2-en-1-ol)

3D MOL for CFc000333550 (Pent-cis-2-en-1-ol)

3D SDF for CFc000333550 (Pent-cis-2-en-1-ol)

3D-SDF for CFc000333550 (Pent-cis-2-en-1-ol)

PDB for CFc000333550 (Pent-cis-2-en-1-ol)

3D PDB for CFc000333550 (Pent-cis-2-en-1-ol)

SMILES for CFc000333550 (Pent-cis-2-en-1-ol)

INCHI for CFc000333550 (Pent-cis-2-en-1-ol)

Structure for CFc000333550 (Pent-cis-2-en-1-ol)

3D Structure for CFc000333550 (Pent-cis-2-en-1-ol)