6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one

C11H18O2 — CID 15455654

IUPAC6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one
SMILESCCCCC12CCC(=O)OC1(C)C2
InChIInChI=1S/C11H18O2/c1-3-4-6-11-7-5-9(12)13-10(11,2)8-11/h3-8H2,1-2H3
InChIKeyIFLOJIUJXVECMI-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.66
Rot. Bonds3

About 6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one

6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one (PubChem CID 15455654) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one
PubChem CID15455654
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one
SMILESCCCCC12CCC(=O)OC1(C)C2
InChIInChI=1S/C11H18O2/c1-3-4-6-11-7-5-9(12)13-10(11,2)8-11/h3-8H2,1-2H3
InChIKeyIFLOJIUJXVECMI-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-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-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one?
The IUPAC name of 6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one (CID 15455654) is 6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for 6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one?
The canonical SMILES for 6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one is CCCCC12CCC(=O)OC1(C)C2.
What is the InChIKey of 6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one?
The InChIKey is IFLOJIUJXVECMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-6-11-7-5-9(12)13-10(11,2)8-11/h3-8H2,1-2H3.
What are the key properties of 6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one?
6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 15455654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).