3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

C10H14O2 — CID 14414155

IUPAC3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)C12CCC(C)C(=O)C1O2
InChIInChI=1S/C10H14O2/c1-6(2)10-5-4-7(3)8(11)9(10)12-10/h7,9H,1,4-5H2,2-3H3
InChIKeyTWLGGDYWNBSEPY-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds1

About 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 14414155) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID14414155
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)C12CCC(C)C(=O)C1O2
InChIInChI=1S/C10H14O2/c1-6(2)10-5-4-7(3)8(11)9(10)12-10/h7,9H,1,4-5H2,2-3H3
InChIKeyTWLGGDYWNBSEPY-UHFFFAOYSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 130765296
2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 89031580
5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 138532051
8-methyl-1,4-dioxaspiro[4.4]nonan-9-one
CID 11062628
2-fluoro-6-methylcyclohexan-1-one
CID 130037542
(1S,5S)-5-prop-1-en-2-ylbicyclo[3.2.0]heptan-6-one
CID 134922042
2,6-dimethylcyclohexan-1-one;2,2,6-trimethylcyclohexan-1-one
CID 175586261
2,4-dimethyloxepan-3-one
CID 19870825
(6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one
CID 102182064
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
3-methyl-1-oxaspiro[4.4]nonan-2-one
CID 11804975
7-methyl-2,9-dioxaspiro[3.6]decane-1,3,8,10-tetrone
CID 91031833

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (CID 14414155) is 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is C=C(C)C12CCC(C)C(=O)C1O2.
What is the InChIKey of 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is TWLGGDYWNBSEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6(2)10-5-4-7(3)8(11)9(10)12-10/h7,9H,1,4-5H2,2-3H3.
What are the key properties of 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 14414155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).