(1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one

C12H18O — CID 131196011

IUPAC(1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one
SMILESCC[C@]12C=C[C@](C)(CCC1=O)CC2
InChIInChI=1S/C12H18O/c1-3-12-8-6-11(2,7-9-12)5-4-10(12)13/h6,8H,3-5,7,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyOKHPINAEBFOQCF-NWDGAFQWSA-N
MW178.27 g/mol
LogP3.10
Rot. Bonds1

About (1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one

(1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one (PubChem CID 131196011) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one.

Molecular Properties

Compound Name(1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one
PubChem CID131196011
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one
SMILESCC[C@]12C=C[C@](C)(CCC1=O)CC2
InChIInChI=1S/C12H18O/c1-3-12-8-6-11(2,7-9-12)5-4-10(12)13/h6,8H,3-5,7,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyOKHPINAEBFOQCF-NWDGAFQWSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one?
The IUPAC name of (1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one (CID 131196011) is (1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one.
What is the SMILES notation for (1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one?
The canonical SMILES for (1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one is CC[C@]12C=C[C@](C)(CCC1=O)CC2.
What is the InChIKey of (1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one?
The InChIKey is OKHPINAEBFOQCF-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H18O/c1-3-12-8-6-11(2,7-9-12)5-4-10(12)13/h6,8H,3-5,7,9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one?
(1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one has a molecular weight of 178.27 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-ethyl-5-methylbicyclo[3.2.2]non-6-en-2-one is sourced from PubChem (CID 131196011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).