6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one

C8H10O2 — CID 121323679

IUPAC6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one
SMILESCC12C=CC1C(=O)OCC2
InChIInChI=1S/C8H10O2/c1-8-3-2-6(8)7(9)10-5-4-8/h2-3,6H,4-5H2,1H3
InChIKeyGBBHTYNQBITJBY-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.13
Rot. Bonds

About 6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one

6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one (PubChem CID 121323679) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one.

Molecular Properties

Compound Name6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one
PubChem CID121323679
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one
SMILESCC12C=CC1C(=O)OCC2
InChIInChI=1S/C8H10O2/c1-8-3-2-6(8)7(9)10-5-4-8/h2-3,6H,4-5H2,1H3
InChIKeyGBBHTYNQBITJBY-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one?
The IUPAC name of 6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one (CID 121323679) is 6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one.
What is the SMILES notation for 6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one?
The canonical SMILES for 6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one is CC12C=CC1C(=O)OCC2.
What is the InChIKey of 6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one?
The InChIKey is GBBHTYNQBITJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-8-3-2-6(8)7(9)10-5-4-8/h2-3,6H,4-5H2,1H3.
What are the key properties of 6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one?
6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one has a molecular weight of 138.17 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one is sourced from PubChem (CID 121323679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).