(1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one

C9H14O — CID 95564790

IUPAC(1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one
SMILESC[C@@H]1C(=O)CC[C@@H]2CC[C@@H]21
InChIInChI=1S/C9H14O/c1-6-8-4-2-7(8)3-5-9(6)10/h6-8H,2-5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyIJCQUQNFCBLKQK-BIIVOSGPSA-N
MW138.21 g/mol
LogP2.01
Rot. Bonds

About (1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one

(1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one (PubChem CID 95564790) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one.

Molecular Properties

Compound Name(1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one
PubChem CID95564790
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one
SMILESC[C@@H]1C(=O)CC[C@@H]2CC[C@@H]21
InChIInChI=1S/C9H14O/c1-6-8-4-2-7(8)3-5-9(6)10/h6-8H,2-5H2,1H3/t6-,7-,8+/m0/s1
InChIKeyIJCQUQNFCBLKQK-BIIVOSGPSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one?
The IUPAC name of (1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one (CID 95564790) is (1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one.
What is the SMILES notation for (1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one?
The canonical SMILES for (1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one is C[C@@H]1C(=O)CC[C@@H]2CC[C@@H]21.
What is the InChIKey of (1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one?
The InChIKey is IJCQUQNFCBLKQK-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H14O/c1-6-8-4-2-7(8)3-5-9(6)10/h6-8H,2-5H2,1H3/t6-,7-,8+/m0/s1.
What are the key properties of (1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one?
(1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one has a molecular weight of 138.21 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one is sourced from PubChem (CID 95564790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).