1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone

C16H22O — CID 84693841

IUPAC1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2CCC(C)(C)CC2)c1
InChIInChI=1S/C16H22O/c1-12(17)14-5-4-6-15(11-14)13-7-9-16(2,3)10-8-13/h4-6,11,13H,7-10H2,1-3H3
InChIKeyUAANTBPBPKMGLC-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.57
Rot. Bonds2

About 1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone

1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone (PubChem CID 84693841) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
PubChem CID84693841
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2CCC(C)(C)CC2)c1
InChIInChI=1S/C16H22O/c1-12(17)14-5-4-6-15(11-14)13-7-9-16(2,3)10-8-13/h4-6,11,13H,7-10H2,1-3H3
InChIKeyUAANTBPBPKMGLC-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone?
The IUPAC name of 1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone (CID 84693841) is 1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone is CC(=O)c1cccc(C2CCC(C)(C)CC2)c1.
What is the InChIKey of 1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone?
The InChIKey is UAANTBPBPKMGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-12(17)14-5-4-6-15(11-14)13-7-9-16(2,3)10-8-13/h4-6,11,13H,7-10H2,1-3H3.
What are the key properties of 1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone?
1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone has a molecular weight of 230.35 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone is sourced from PubChem (CID 84693841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).