2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one

C12H20O — CID 12652924

IUPAC2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one
SMILESCC(C)=CCC1CCCC(C)C1=O
InChIInChI=1S/C12H20O/c1-9(2)7-8-11-6-4-5-10(3)12(11)13/h7,10-11H,4-6,8H2,1-3H3
InChIKeyKJNSRKCCTJKPCG-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds2

About 2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one

2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one (PubChem CID 12652924) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one
PubChem CID12652924
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one
SMILESCC(C)=CCC1CCCC(C)C1=O
InChIInChI=1S/C12H20O/c1-9(2)7-8-11-6-4-5-10(3)12(11)13/h7,10-11H,4-6,8H2,1-3H3
InChIKeyKJNSRKCCTJKPCG-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
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-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one?
The IUPAC name of 2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one (CID 12652924) is 2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one.
What is the SMILES notation for 2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one?
The canonical SMILES for 2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one is CC(C)=CCC1CCCC(C)C1=O.
What is the InChIKey of 2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one?
The InChIKey is KJNSRKCCTJKPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-9(2)7-8-11-6-4-5-10(3)12(11)13/h7,10-11H,4-6,8H2,1-3H3.
What are the key properties of 2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one?
2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one is sourced from PubChem (CID 12652924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).