1-oxopent-2-en-3-yl benzoate

C12H12O3 — CID 175289286

IUPAC1-oxopent-2-en-3-yl benzoate
SMILESCCC(=CC=O)OC(=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-2-11(8-9-13)15-12(14)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyXLRHCVOUYBVZAH-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.34
Rot. Bonds4

About 1-oxopent-2-en-3-yl benzoate

1-oxopent-2-en-3-yl benzoate (PubChem CID 175289286) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 1-oxopent-2-en-3-yl benzoate.

Molecular Properties

Compound Name1-oxopent-2-en-3-yl benzoate
PubChem CID175289286
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name1-oxopent-2-en-3-yl benzoate
SMILESCCC(=CC=O)OC(=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-2-11(8-9-13)15-12(14)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyXLRHCVOUYBVZAH-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-5-oxohept-3-en-3-yl] benzoate
CID 11850878
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
(1-oxobutan-2-ylideneamino) benzoate
CID 175932677
oxaldehydoyl benzoate
CID 54378501
benzoyl benzoate;methylperoxymethane
CID 88758305
CID 162308474
CID 162308474
benzaldehyde;benzoyl benzoate
CID 160747482
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
benzenecarboperoxoic acid;propane
CID 87106834
ethylphosphanyl benzoate
CID 70434522
CID 58750532
CID 58750532
pent-1-en-2-yl benzoate
CID 13444592

Frequently Asked Questions

What is the IUPAC name of 1-oxopent-2-en-3-yl benzoate?
The IUPAC name of 1-oxopent-2-en-3-yl benzoate (CID 175289286) is 1-oxopent-2-en-3-yl benzoate.
What is the SMILES notation for 1-oxopent-2-en-3-yl benzoate?
The canonical SMILES for 1-oxopent-2-en-3-yl benzoate is CCC(=CC=O)OC(=O)c1ccccc1.
What is the InChIKey of 1-oxopent-2-en-3-yl benzoate?
The InChIKey is XLRHCVOUYBVZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-11(8-9-13)15-12(14)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of 1-oxopent-2-en-3-yl benzoate?
1-oxopent-2-en-3-yl benzoate has a molecular weight of 204.23 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopent-2-en-3-yl benzoate is sourced from PubChem (CID 175289286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).