4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one

C13H24O — CID 58749642

IUPAC4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one
SMILESCC(C)C(C(C)C)C1CCC(=O)CC1
InChIInChI=1S/C13H24O/c1-9(2)13(10(3)4)11-5-7-12(14)8-6-11/h9-11,13H,5-8H2,1-4H3
InChIKeyCRKHQOYKWLOMEF-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.67
Rot. Bonds3

About 4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one

4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one (PubChem CID 58749642) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one
PubChem CID58749642
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one
SMILESCC(C)C(C(C)C)C1CCC(=O)CC1
InChIInChI=1S/C13H24O/c1-9(2)13(10(3)4)11-5-7-12(14)8-6-11/h9-11,13H,5-8H2,1-4H3
InChIKeyCRKHQOYKWLOMEF-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one?
The IUPAC name of 4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one (CID 58749642) is 4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one?
The canonical SMILES for 4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one is CC(C)C(C(C)C)C1CCC(=O)CC1.
What is the InChIKey of 4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one?
The InChIKey is CRKHQOYKWLOMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-9(2)13(10(3)4)11-5-7-12(14)8-6-11/h9-11,13H,5-8H2,1-4H3.
What are the key properties of 4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one?
4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one has a molecular weight of 196.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one is sourced from PubChem (CID 58749642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).