6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one

C11H18O2 — CID 164910076

IUPAC6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one
SMILESCC(C)C1CCC2(C)OC(=O)C2C1
InChIInChI=1S/C11H18O2/c1-7(2)8-4-5-11(3)9(6-8)10(12)13-11/h7-9H,4-6H2,1-3H3
InChIKeyJRMABMSVIRDGOX-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.37
Rot. Bonds1

About 6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one

6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one (PubChem CID 164910076) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one
PubChem CID164910076
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one
SMILESCC(C)C1CCC2(C)OC(=O)C2C1
InChIInChI=1S/C11H18O2/c1-7(2)8-4-5-11(3)9(6-8)10(12)13-11/h7-9H,4-6H2,1-3H3
InChIKeyJRMABMSVIRDGOX-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one?
The IUPAC name of 6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one (CID 164910076) is 6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for 6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one?
The canonical SMILES for 6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one is CC(C)C1CCC2(C)OC(=O)C2C1.
What is the InChIKey of 6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one?
The InChIKey is JRMABMSVIRDGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)8-4-5-11(3)9(6-8)10(12)13-11/h7-9H,4-6H2,1-3H3.
What are the key properties of 6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one?
6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one has a molecular weight of 182.26 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-propan-2-yl-7-oxabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 164910076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).