2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one

C17H30O — CID 79416622

IUPAC2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(C2CCC(C)C(C)C2)C1
InChIInChI=1S/C17H30O/c1-11(2)14-7-8-17(18)16(10-14)15-6-5-12(3)13(4)9-15/h11-16H,5-10H2,1-4H3
InChIKeyLISBDALOZZZOEB-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.70
Rot. Bonds2

About 2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one

2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one (PubChem CID 79416622) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one
PubChem CID79416622
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(C2CCC(C)C(C)C2)C1
InChIInChI=1S/C17H30O/c1-11(2)14-7-8-17(18)16(10-14)15-6-5-12(3)13(4)9-15/h11-16H,5-10H2,1-4H3
InChIKeyLISBDALOZZZOEB-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one (CID 79416622) is 2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(=O)C(C2CCC(C)C(C)C2)C1.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one?
The InChIKey is LISBDALOZZZOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-11(2)14-7-8-17(18)16(10-14)15-6-5-12(3)13(4)9-15/h11-16H,5-10H2,1-4H3.
What are the key properties of 2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one?
2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one has a molecular weight of 250.43 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 79416622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).