4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one

C10H16O2 — CID 572957

IUPAC4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)CC2C(C(=O)O1)C2(C)C
InChIInChI=1S/C10H16O2/c1-9(2)5-6-7(8(11)12-9)10(6,3)4/h6-7H,5H2,1-4H3
InChIKeyXAKBEOUVVTWXNF-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.98
Rot. Bonds

About 4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one

4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 572957) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
PubChem CID572957
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)CC2C(C(=O)O1)C2(C)C
InChIInChI=1S/C10H16O2/c1-9(2)5-6-7(8(11)12-9)10(6,3)4/h6-7H,5H2,1-4H3
InChIKeyXAKBEOUVVTWXNF-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,4,7,7-tetramethyl-3-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

Frequently Asked Questions

What is the IUPAC name of 4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one (CID 572957) is 4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one is CC1(C)CC2C(C(=O)O1)C2(C)C.
What is the InChIKey of 4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is XAKBEOUVVTWXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)5-6-7(8(11)12-9)10(6,3)4/h6-7H,5H2,1-4H3.
What are the key properties of 4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one?
4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 572957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).