3,7,7-trimethylbicyclo[4.1.0]heptan-2-one

C10H16O — CID 557564

IUPAC3,7,7-trimethylbicyclo[4.1.0]heptan-2-one
SMILESCC1CCC2C(C1=O)C2(C)C
InChIInChI=1S/C10H16O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3
InChIKeyCNJLMVZFWLNOEP-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.26
Rot. Bonds

About 3,7,7-trimethylbicyclo[4.1.0]heptan-2-one

3,7,7-trimethylbicyclo[4.1.0]heptan-2-one (PubChem CID 557564) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3,7,7-trimethylbicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name3,7,7-trimethylbicyclo[4.1.0]heptan-2-one
PubChem CID557564
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3,7,7-trimethylbicyclo[4.1.0]heptan-2-one
SMILESCC1CCC2C(C1=O)C2(C)C
InChIInChI=1S/C10H16O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3
InChIKeyCNJLMVZFWLNOEP-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethylbicyclo[4.1.0]heptan-2-one?
The IUPAC name of 3,7,7-trimethylbicyclo[4.1.0]heptan-2-one (CID 557564) is 3,7,7-trimethylbicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 3,7,7-trimethylbicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 3,7,7-trimethylbicyclo[4.1.0]heptan-2-one is CC1CCC2C(C1=O)C2(C)C.
What is the InChIKey of 3,7,7-trimethylbicyclo[4.1.0]heptan-2-one?
The InChIKey is CNJLMVZFWLNOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 3,7,7-trimethylbicyclo[4.1.0]heptan-2-one?
3,7,7-trimethylbicyclo[4.1.0]heptan-2-one has a molecular weight of 152.24 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethylbicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 557564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).