(4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate

C9H8O3 — CID 12719137

IUPAC(4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate
SMILESCC(=O)OC1=CC2C=CC2C1=O
InChIInChI=1S/C9H8O3/c1-5(10)12-8-4-6-2-3-7(6)9(8)11/h2-4,6-7H,1H3
InChIKeyXLKYUHUFTNSXFR-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.82
Rot. Bonds1

About (4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate

(4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate (PubChem CID 12719137) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is (4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate.

Molecular Properties

Compound Name(4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate
PubChem CID12719137
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name(4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate
SMILESCC(=O)OC1=CC2C=CC2C1=O
InChIInChI=1S/C9H8O3/c1-5(10)12-8-4-6-2-3-7(6)9(8)11/h2-4,6-7H,1H3
InChIKeyXLKYUHUFTNSXFR-UHFFFAOYSA-N
XLogP0.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-Methyl-5-oxo-1-prop-2-enylcyclopent-3-en-1-yl) acetate
CID 20401211
Methyl 2-[(4-oxo-6-bicyclo[3.2.0]hepta-2,6-dienyl)oxy]acetate
CID 11229320
1-Methyl-2-oxo-5-(prop-2-en-1-yl)cyclopent-3-en-1-yl acetate
CID 71329335
(4S,5S)-4-Methyl-3-oxo-5-(prop-2-en-1-yl)cyclopent-1-en-1-yl acetate
CID 71411842
(4S,5S)-5-Methyl-3-oxo-4-(prop-2-en-1-yl)cyclopent-1-en-1-yl acetate
CID 71411843
3-Methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 85705106
5-Ethenyl-2-methoxy-4,4-dimethylcyclopent-2-en-1-one
CID 130031278

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate?
The IUPAC name of (4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate (CID 12719137) is (4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate.
What is the SMILES notation for (4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate?
The canonical SMILES for (4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate is CC(=O)OC1=CC2C=CC2C1=O.
What is the InChIKey of (4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate?
The InChIKey is XLKYUHUFTNSXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-5(10)12-8-4-6-2-3-7(6)9(8)11/h2-4,6-7H,1H3.
What are the key properties of (4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate?
(4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate has a molecular weight of 164.16 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-bicyclo[3.2.0]hepta-2,6-dienyl) acetate is sourced from PubChem (CID 12719137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).