1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone

C11H18O — CID 66809990

IUPAC1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1C(C)C=CCC1(C)C
InChIInChI=1S/C11H18O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h5-6,8,10H,7H2,1-4H3/t8?,10-/m1/s1
InChIKeyWLTIDHLMFJRJHE-LHIURRSHSA-N
MW166.26 g/mol
LogP2.81
Rot. Bonds1

About 1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone

1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone (PubChem CID 66809990) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone
PubChem CID66809990
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1C(C)C=CCC1(C)C
InChIInChI=1S/C11H18O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h5-6,8,10H,7H2,1-4H3/t8?,10-/m1/s1
InChIKeyWLTIDHLMFJRJHE-LHIURRSHSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone (CID 66809990) is 1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone is CC(=O)[C@H]1C(C)C=CCC1(C)C.
What is the InChIKey of 1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone?
The InChIKey is WLTIDHLMFJRJHE-LHIURRSHSA-N. The full InChI is InChI=1S/C11H18O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h5-6,8,10H,7H2,1-4H3/t8?,10-/m1/s1.
What are the key properties of 1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone?
1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone has a molecular weight of 166.26 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 66809990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).