(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

C10H14O — CID 88978622

IUPAC(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)C2C[C@@H]1C2(C)C
InChIInChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8?/m0/s1
InChIKeyDCSCXTJOXBUFGB-JAMMHHFISA-N
MW150.22 g/mol
LogP2.18
Rot. Bonds

About (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 88978622) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID88978622
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)C2C[C@@H]1C2(C)C
InChIInChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8?/m0/s1
InChIKeyDCSCXTJOXBUFGB-JAMMHHFISA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-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 (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CID 88978622) is (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is CC1=CC(=O)C2C[C@@H]1C2(C)C.
What is the InChIKey of (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is DCSCXTJOXBUFGB-JAMMHHFISA-N. The full InChI is InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8?/m0/s1.
What are the key properties of (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one?
(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 150.22 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 88978622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).