(2-hydroxy-3-oxopent-4-enyl) benzoate

C12H12O4 — CID 174976400

IUPAC(2-hydroxy-3-oxopent-4-enyl) benzoate
SMILESC=CC(=O)C(O)COC(=O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-2-10(13)11(14)8-16-12(15)9-6-4-3-5-7-9/h2-7,11,14H,1,8H2
InChIKeyKRULVIRRCRDRFM-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.96
Rot. Bonds5

About (2-hydroxy-3-oxopent-4-enyl) benzoate

(2-hydroxy-3-oxopent-4-enyl) benzoate (PubChem CID 174976400) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2-hydroxy-3-oxopent-4-enyl) benzoate.

Molecular Properties

Compound Name(2-hydroxy-3-oxopent-4-enyl) benzoate
PubChem CID174976400
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(2-hydroxy-3-oxopent-4-enyl) benzoate
SMILESC=CC(=O)C(O)COC(=O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-2-10(13)11(14)8-16-12(15)9-6-4-3-5-7-9/h2-7,11,14H,1,8H2
InChIKeyKRULVIRRCRDRFM-UHFFFAOYSA-N
XLogP0.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[2-(2-ethenylphenyl)-2-hydroxyethyl] benzoate
CID 155680336
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
formic acid;prop-2-enyl benzoate
CID 174813743
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
[(E)-2-hydroxypent-3-enyl] benzoate
CID 101488122
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-oxopent-4-enyl) benzoate?
The IUPAC name of (2-hydroxy-3-oxopent-4-enyl) benzoate (CID 174976400) is (2-hydroxy-3-oxopent-4-enyl) benzoate.
What is the SMILES notation for (2-hydroxy-3-oxopent-4-enyl) benzoate?
The canonical SMILES for (2-hydroxy-3-oxopent-4-enyl) benzoate is C=CC(=O)C(O)COC(=O)c1ccccc1.
What is the InChIKey of (2-hydroxy-3-oxopent-4-enyl) benzoate?
The InChIKey is KRULVIRRCRDRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-10(13)11(14)8-16-12(15)9-6-4-3-5-7-9/h2-7,11,14H,1,8H2.
What are the key properties of (2-hydroxy-3-oxopent-4-enyl) benzoate?
(2-hydroxy-3-oxopent-4-enyl) benzoate has a molecular weight of 220.22 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-oxopent-4-enyl) benzoate is sourced from PubChem (CID 174976400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).