(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate

C9H14O3 — CID 15748111

IUPAC(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)OC2C1
InChIInChI=1S/C9H14O3/c1-6(10)11-7-3-4-9(2)8(5-7)12-9/h7-8H,3-5H2,1-2H3
InChIKeyWWVFFIKXRPRGCW-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds1

About (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate

(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate (PubChem CID 15748111) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate.

Molecular Properties

Compound Name(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
PubChem CID15748111
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)OC2C1
InChIInChI=1S/C9H14O3/c1-6(10)11-7-3-4-9(2)8(5-7)12-9/h7-8H,3-5H2,1-2H3
InChIKeyWWVFFIKXRPRGCW-UHFFFAOYSA-N
XLogP1.26
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate 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

7-Oxabicyclo(4.1.0)heptane-3-methanol, acetate
CID 156585
[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 10535605
[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 11332711
[(1S,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10535150
[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 15748112
(4-Ethyl-3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 21509438
(4-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 23443601
(4-Propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 57428889
4-Heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59735511
(4,4-Dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 88008269
(4-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate
CID 88843627
(6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl acetate
CID 88913612

Frequently Asked Questions

What is the IUPAC name of (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate?
The IUPAC name of (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate (CID 15748111) is (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate.
What is the SMILES notation for (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate?
The canonical SMILES for (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate is CC(=O)OC1CCC2(C)OC2C1.
What is the InChIKey of (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate?
The InChIKey is WWVFFIKXRPRGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)11-7-3-4-9(2)8(5-7)12-9/h7-8H,3-5H2,1-2H3.
What are the key properties of (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate?
(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate has a molecular weight of 170.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate is sourced from PubChem (CID 15748111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).