2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one

C15H28O — CID 63399562

IUPAC2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CCC(C)(C)C)C1
InChIInChI=1S/C15H28O/c1-5-6-12-7-8-14(16)13(11-12)9-10-15(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyBPLCJPHWFNSGPN-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.60
Rot. Bonds4

About 2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one

2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one (PubChem CID 63399562) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one
PubChem CID63399562
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CCC(C)(C)C)C1
InChIInChI=1S/C15H28O/c1-5-6-12-7-8-14(16)13(11-12)9-10-15(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyBPLCJPHWFNSGPN-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethylbutyl)-4-propylcyclohexan-1-one
CID 82928662
2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one
CID 63399886
2-[[bis(2-methylpropyl)amino]methyl]-4-propylcyclohexan-1-one
CID 63483178
4-propyl-2-(2-pyridin-4-ylethyl)cyclohexan-1-one
CID 79417419
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 62613397
2-[(3,5-dimethylpiperidin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 62612514
4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one
CID 113418812
N-(2-hydroxyethyl)-2-(2-oxo-5-propylcyclohexyl)acetamide
CID 79417509
2-(2-phenylsulfanylethyl)-4-propylcyclohexan-1-one
CID 79227583
2-[(4-methylpiperazin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 62612346
2-[[cyclopropylmethyl(propyl)amino]methyl]-4-propylcyclohexan-1-one
CID 55094828
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 103538833

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one?
The IUPAC name of 2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one (CID 63399562) is 2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one?
The canonical SMILES for 2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one is CCCC1CCC(=O)C(CCC(C)(C)C)C1.
What is the InChIKey of 2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one?
The InChIKey is BPLCJPHWFNSGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O/c1-5-6-12-7-8-14(16)13(11-12)9-10-15(2,3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one?
2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one has a molecular weight of 224.39 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-4-propylcyclohexan-1-one is sourced from PubChem (CID 63399562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).