5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one

C8H8O2 — CID 86250274

IUPAC5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESCOC12C=CC(=O)C1C=C2
InChIInChI=1S/C8H8O2/c1-10-8-4-2-6(8)7(9)3-5-8/h2-6H,1H3
InChIKeyZQCHJALXSIMPNX-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.70
Rot. Bonds1

About 5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one

5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one (PubChem CID 86250274) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one.

Molecular Properties

Compound Name5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
PubChem CID86250274
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESCOC12C=CC(=O)C1C=C2
InChIInChI=1S/C8H8O2/c1-10-8-4-2-6(8)7(9)3-5-8/h2-6H,1H3
InChIKeyZQCHJALXSIMPNX-UHFFFAOYSA-N
XLogP0.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
(1R,5R)-7-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 102577165
7-Methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 12936376
2-Allyl-3-acetoxy-3-methyl-4-cyclopentenone
CID 13335393
3-Acetoxy-2,3-dimethyl-cyclopentenone
CID 13517259
[1-methyl-4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl] acetate
CID 13517262
[1-methyl-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] acetate
CID 13517263
(1-Methyl-4-oxo-5-prop-2-enylcyclopent-2-en-1-yl) propanoate
CID 20238208
(5-Ethyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate
CID 20238209
Methane;(1-methyl-4-oxo-5-prop-2-enylcyclopent-2-en-1-yl) acetate
CID 20238234
(5-But-2-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate
CID 53952330
(5-But-3-en-2-yl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate
CID 54016955

Frequently Asked Questions

What is the IUPAC name of 5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one?
The IUPAC name of 5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one (CID 86250274) is 5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one.
What is the SMILES notation for 5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one?
The canonical SMILES for 5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one is COC12C=CC(=O)C1C=C2.
What is the InChIKey of 5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one?
The InChIKey is ZQCHJALXSIMPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-10-8-4-2-6(8)7(9)3-5-8/h2-6H,1H3.
What are the key properties of 5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one?
5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one has a molecular weight of 136.15 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one is sourced from PubChem (CID 86250274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).