2-(1-hydroxyethyl)pent-4-enoic acid

C7H12O3 — CID 18940262

IUPAC2-(1-hydroxyethyl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C(C)O
InChIInChI=1S/C7H12O3/c1-3-4-6(5(2)8)7(9)10/h3,5-6,8H,1,4H2,2H3,(H,9,10)
InChIKeyXQIFCQQFALRWEO-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.64
Rot. Bonds4

About 2-(1-hydroxyethyl)pent-4-enoic acid

2-(1-hydroxyethyl)pent-4-enoic acid (PubChem CID 18940262) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(1-hydroxyethyl)pent-4-enoic acid
PubChem CID18940262
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-(1-hydroxyethyl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C(C)O
InChIInChI=1S/C7H12O3/c1-3-4-6(5(2)8)7(9)10/h3,5-6,8H,1,4H2,2H3,(H,9,10)
InChIKeyXQIFCQQFALRWEO-UHFFFAOYSA-N
XLogP0.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
2-(1-hydroxyethyl)-5-methylhex-4-enoic acid
CID 175148500
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719
(2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid
CID 146545497
2-(1-hydroxyethenyl)pent-4-enoic acid
CID 173039321
(2S,3R)-3-aminohex-5-en-2-ol
CID 130715143
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 20658002
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163
pent-4-en-2-ol;urea
CID 88650571
2,5-dimethyloct-7-enoic acid
CID 155168749

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)pent-4-enoic acid?
The IUPAC name of 2-(1-hydroxyethyl)pent-4-enoic acid (CID 18940262) is 2-(1-hydroxyethyl)pent-4-enoic acid.
What is the SMILES notation for 2-(1-hydroxyethyl)pent-4-enoic acid?
The canonical SMILES for 2-(1-hydroxyethyl)pent-4-enoic acid is C=CCC(C(=O)O)C(C)O.
What is the InChIKey of 2-(1-hydroxyethyl)pent-4-enoic acid?
The InChIKey is XQIFCQQFALRWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-6(5(2)8)7(9)10/h3,5-6,8H,1,4H2,2H3,(H,9,10).
What are the key properties of 2-(1-hydroxyethyl)pent-4-enoic acid?
2-(1-hydroxyethyl)pent-4-enoic acid has a molecular weight of 144.17 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)pent-4-enoic acid is sourced from PubChem (CID 18940262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).