[2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate

C13H16O4 — CID 74437438

IUPAC[2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate
SMILESCC=CC(O)(CO)COC(=O)c1ccccc1
InChIInChI=1S/C13H16O4/c1-2-8-13(16,9-14)10-17-12(15)11-6-4-3-5-7-11/h2-8,14,16H,9-10H2,1H3
InChIKeyAWKAEKOWURQWGV-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.14
Rot. Bonds5

About [2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate

[2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate (PubChem CID 74437438) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate.

Molecular Properties

Compound Name[2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate
PubChem CID74437438
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate
SMILESCC=CC(O)(CO)COC(=O)c1ccccc1
InChIInChI=1S/C13H16O4/c1-2-8-13(16,9-14)10-17-12(15)11-6-4-3-5-7-11/h2-8,14,16H,9-10H2,1H3
InChIKeyAWKAEKOWURQWGV-UHFFFAOYSA-N
XLogP1.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trihydroxyethyl benzoate
CID 150026963
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
[(E)-but-2-enyl] benzoate
CID 5352600
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
CID 10705042
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 164747547
[(E)-2-hydroxypent-3-enyl] benzoate
CID 101488122
[(2R)-2-(hydroxymethyl)-2-pyrrol-1-ylpent-4-enyl] benzoate
CID 102197113
potassium hydroxymethyl benzoate
CID 22993318
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate?
The IUPAC name of [2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate (CID 74437438) is [2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate.
What is the SMILES notation for [2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate?
The canonical SMILES for [2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate is CC=CC(O)(CO)COC(=O)c1ccccc1.
What is the InChIKey of [2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate?
The InChIKey is AWKAEKOWURQWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-8-13(16,9-14)10-17-12(15)11-6-4-3-5-7-11/h2-8,14,16H,9-10H2,1H3.
What are the key properties of [2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate?
[2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate has a molecular weight of 236.27 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate is sourced from PubChem (CID 74437438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).