(2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate

C9H8O3 — CID 12719135

IUPAC(2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate
SMILESCC(=O)OC12C=CC1C=CC2=O
InChIInChI=1S/C9H8O3/c1-6(10)12-9-5-4-7(9)2-3-8(9)11/h2-5,7H,1H3
InChIKeyCAWYLDHPOXWPEU-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.61
Rot. Bonds1

About (2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate

(2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate (PubChem CID 12719135) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is (2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate.

Molecular Properties

Compound Name(2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate
PubChem CID12719135
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name(2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate
SMILESCC(=O)OC12C=CC1C=CC2=O
InChIInChI=1S/C9H8O3/c1-6(10)12-9-5-4-7(9)2-3-8(9)11/h2-5,7H,1H3
InChIKeyCAWYLDHPOXWPEU-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
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

1-Methoxybicyclo(3.2.0)hepta-3,6-dien-2-one
CID 134779
6-Ethyl-6-methylpyran-2,5-dione
CID 18365712
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
6-Oxo-1-(propan-2-yl)cyclohexa-2,4-dien-1-yl acetate
CID 71380227
methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
CID 100994425
6-Methyl-6-propan-2-ylpyran-2,5-dione
CID 135075553
6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
2-Allyl-3-acetoxy-3-methyl-4-cyclopentenone
CID 13335393
(2-Methyl-5-oxo-1-prop-2-enylcyclopent-3-en-1-yl) acetate
CID 20401211
(5-Hex-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate
CID 56977520
(5-But-1-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate
CID 56988289
(1-Methyl-4-oxo-5-pent-1-enylcyclopent-2-en-1-yl) acetate
CID 57140312

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate?
The IUPAC name of (2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate (CID 12719135) is (2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate.
What is the SMILES notation for (2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate?
The canonical SMILES for (2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate is CC(=O)OC12C=CC1C=CC2=O.
What is the InChIKey of (2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate?
The InChIKey is CAWYLDHPOXWPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-6(10)12-9-5-4-7(9)2-3-8(9)11/h2-5,7H,1H3.
What are the key properties of (2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate?
(2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate has a molecular weight of 164.16 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate is sourced from PubChem (CID 12719135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).