(1S,6S)-1-methylbicyclo[4.2.0]octan-7-one

C9H14O — CID 130892213

IUPAC(1S,6S)-1-methylbicyclo[4.2.0]octan-7-one
SMILESC[C@@]12CCCC[C@@H]1C(=O)C2
InChIInChI=1S/C9H14O/c1-9-5-3-2-4-7(9)8(10)6-9/h7H,2-6H2,1H3/t7-,9+/m1/s1
InChIKeyCZQYSHXFINKESX-APPZFPTMSA-N
MW138.21 g/mol
LogP2.16
Rot. Bonds

About (1S,6S)-1-methylbicyclo[4.2.0]octan-7-one

(1S,6S)-1-methylbicyclo[4.2.0]octan-7-one (PubChem CID 130892213) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1S,6S)-1-methylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,6S)-1-methylbicyclo[4.2.0]octan-7-one
PubChem CID130892213
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1S,6S)-1-methylbicyclo[4.2.0]octan-7-one
SMILESC[C@@]12CCCC[C@@H]1C(=O)C2
InChIInChI=1S/C9H14O/c1-9-5-3-2-4-7(9)8(10)6-9/h7H,2-6H2,1H3/t7-,9+/m1/s1
InChIKeyCZQYSHXFINKESX-APPZFPTMSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,6S)-1-methylbicyclo[4.2.0]octan-7-one 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

Isopinocamphone
CID 84532
3-Pinanone
CID 11038
Pinocamphone
CID 6427105
Nopinone
CID 32735
4-tert-Pentylcyclohexanone
CID 27941
2-Pentanone, 4-cyclohexyl-4-methyl-
CID 78640
2-tert-Butylcyclohexanone
CID 102681
(1R,5S)-6,6-Dimethylbicyclo[3.1.1]heptan-2-one
CID 10313167
4-(2,6,6-Trimethylcyclohexyl)butan-2-one
CID 110787
(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 10329459
1(2H)-Biphenylenone, decahydro-3,3,4a-trimethyl-
CID 112653
3-(Tert-butyl)cyclohexanone
CID 136750

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1-methylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,6S)-1-methylbicyclo[4.2.0]octan-7-one (CID 130892213) is (1S,6S)-1-methylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,6S)-1-methylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,6S)-1-methylbicyclo[4.2.0]octan-7-one is C[C@@]12CCCC[C@@H]1C(=O)C2.
What is the InChIKey of (1S,6S)-1-methylbicyclo[4.2.0]octan-7-one?
The InChIKey is CZQYSHXFINKESX-APPZFPTMSA-N. The full InChI is InChI=1S/C9H14O/c1-9-5-3-2-4-7(9)8(10)6-9/h7H,2-6H2,1H3/t7-,9+/m1/s1.
What are the key properties of (1S,6S)-1-methylbicyclo[4.2.0]octan-7-one?
(1S,6S)-1-methylbicyclo[4.2.0]octan-7-one has a molecular weight of 138.21 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-methylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 130892213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).