3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one

C11H18O — CID 2750473

IUPAC3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one
SMILESC=C1C(=O)C(C(C)C)CCC1C
InChIInChI=1S/C11H18O/c1-7(2)10-6-5-8(3)9(4)11(10)12/h7-8,10H,4-6H2,1-3H3
InChIKeyIRMRWAWQVBGNMC-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.81
Rot. Bonds1

About 3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one

3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one (PubChem CID 2750473) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one
PubChem CID2750473
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one
SMILESC=C1C(=O)C(C(C)C)CCC1C
InChIInChI=1S/C11H18O/c1-7(2)10-6-5-8(3)9(4)11(10)12/h7-8,10H,4-6H2,1-3H3
InChIKeyIRMRWAWQVBGNMC-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of 3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one (CID 2750473) is 3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one is C=C1C(=O)C(C(C)C)CCC1C.
What is the InChIKey of 3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one?
The InChIKey is IRMRWAWQVBGNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-7(2)10-6-5-8(3)9(4)11(10)12/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one?
3-methyl-2-methylidene-6-propan-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 3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 2750473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).