ChemFOnt: Showing chemical card for Pent-1-en-2-ol (CFc000282598)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:06 UTC

Chemfont ID

CFc000282598

Molecule Identification

Common Name

Pent-1-en-2-ol

Definition

Pent-1-en-2-ol, also known as 1-penten-2-ol, is a member of the class of compounds known as enols. Enols are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Pent-1-en-2-ol is soluble (in water) and a very weakly acidic compound (based on its pKa). Pent-1-en-2-ol can be found in corn, which makes pent-1-en-2-ol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Penten-2-ol	MeSH

Chemical Formula

C₅H₁₀O

Average Molecular Weight

86.1323

Monoisotopic Molecular Weight

86.073164942

IUPAC Name

pent-1-en-2-ol

Traditional Name

pent-1-en-2-ol

CAS Registry Number

None

SMILES

CCCC(O)=C

InChI Identifier

InChI=1S/C5H10O/c1-3-4-5(2)6/h6H,2-4H2,1H3

InChI Key

RTJBLRZRSVEQRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enols. Enols are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Enols

Direct Parent

Enols

Alternative Parents

Hydrocarbon derivatives

Substituents

Enol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303082)

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	53.8 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.56	ChemAxon
logS	-0.2	ALOGPS
pKa (Strongest Acidic)	11.52	ChemAxon
pKa (Strongest Basic)	-4.3	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	26.9 m³·mol⁻¹	ChemAxon
Polarizability	10.24 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

HMDB0303082

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007691

KNApSAcK ID

Not Available

Chemspider ID

151722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pent-1-en-2-ol (CFc000282598)

MOL for CFc000282598 (Pent-1-en-2-ol)

3D MOL for CFc000282598 (Pent-1-en-2-ol)

3D SDF for CFc000282598 (Pent-1-en-2-ol)

3D-SDF for CFc000282598 (Pent-1-en-2-ol)

PDB for CFc000282598 (Pent-1-en-2-ol)

3D PDB for CFc000282598 (Pent-1-en-2-ol)

SMILES for CFc000282598 (Pent-1-en-2-ol)

INCHI for CFc000282598 (Pent-1-en-2-ol)

Structure for CFc000282598 (Pent-1-en-2-ol)

3D Structure for CFc000282598 (Pent-1-en-2-ol)