2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one

C11H18O — CID 89031580

IUPAC2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1CCC(C)C(=O)C1C
InChIInChI=1S/C11H18O/c1-7(2)10-6-5-8(3)11(12)9(10)4/h8-10H,1,5-6H2,2-4H3
InChIKeyLPDXIEACXUVCTG-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.81
Rot. Bonds1

About 2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one

2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 89031580) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
PubChem CID89031580
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1CCC(C)C(=O)C1C
InChIInChI=1S/C11H18O/c1-7(2)10-6-5-8(3)11(12)9(10)4/h8-10H,1,5-6H2,2-4H3
InChIKeyLPDXIEACXUVCTG-UHFFFAOYSA-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 2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of 2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one (CID 89031580) is 2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for 2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for 2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one is C=C(C)C1CCC(C)C(=O)C1C.
What is the InChIKey of 2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is LPDXIEACXUVCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-7(2)10-6-5-8(3)11(12)9(10)4/h8-10H,1,5-6H2,2-4H3.
What are the key properties of 2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one?
2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one 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 2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 89031580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).