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

C11H18O — CID 67530837

IUPAC1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCC[C@H]1C=CC[C@H](C)[C@@H]1C(C)=O
InChIInChI=1S/C11H18O/c1-4-10-7-5-6-8(2)11(10)9(3)12/h5,7-8,10-11H,4,6H2,1-3H3/t8-,10-,11+/m0/s1
InChIKeyVGLCBJWCIWNXFF-INTQDDNPSA-N
MW166.26 g/mol
LogP2.81
Rot. Bonds2

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

1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone (PubChem CID 67530837) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone
PubChem CID67530837
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone
SMILESCC[C@H]1C=CC[C@H](C)[C@@H]1C(C)=O
InChIInChI=1S/C11H18O/c1-4-10-7-5-6-8(2)11(10)9(3)12/h5,7-8,10-11H,4,6H2,1-3H3/t8-,10-,11+/m0/s1
InChIKeyVGLCBJWCIWNXFF-INTQDDNPSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone (CID 67530837) is 1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone is CC[C@H]1C=CC[C@H](C)[C@@H]1C(C)=O.
What is the InChIKey of 1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone?
The InChIKey is VGLCBJWCIWNXFF-INTQDDNPSA-N. The full InChI is InChI=1S/C11H18O/c1-4-10-7-5-6-8(2)11(10)9(3)12/h5,7-8,10-11H,4,6H2,1-3H3/t8-,10-,11+/m0/s1.
What are the key properties of 1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone?
1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone has a molecular weight of 166.26 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 67530837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).