3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one

C17H30O — CID 114191901

IUPAC3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one
SMILESCC1(C)CCC(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C17H30O/c1-17(2)12-10-15(11-13-17)16(18)9-8-14-6-4-3-5-7-14/h14-15H,3-13H2,1-2H3
InChIKeyGBIJDQLQHMTMPO-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.13
Rot. Bonds4

About 3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one

3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one (PubChem CID 114191901) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one
PubChem CID114191901
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one
SMILESCC1(C)CCC(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C17H30O/c1-17(2)12-10-15(11-13-17)16(18)9-8-14-6-4-3-5-7-14/h14-15H,3-13H2,1-2H3
InChIKeyGBIJDQLQHMTMPO-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3-(4,4-dimethylcyclohexyl)propanoic acid
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CID 114191946
1-cycloheptylbutan-1-one
CID 54353743
1-cyclohexylhexan-3-one
CID 10856142
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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one?
The IUPAC name of 3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one (CID 114191901) is 3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one is CC1(C)CCC(C(=O)CCC2CCCCC2)CC1.
What is the InChIKey of 3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one?
The InChIKey is GBIJDQLQHMTMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-17(2)12-10-15(11-13-17)16(18)9-8-14-6-4-3-5-7-14/h14-15H,3-13H2,1-2H3.
What are the key properties of 3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one?
3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one has a molecular weight of 250.43 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one is sourced from PubChem (CID 114191901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).