2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one

C20H28O — CID 79424662

IUPAC2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one
SMILESCCC1CCCCC1C1CC(c2ccccc2)CCC1=O
InChIInChI=1S/C20H28O/c1-2-15-8-6-7-11-18(15)19-14-17(12-13-20(19)21)16-9-4-3-5-10-16/h3-5,9-10,15,17-19H,2,6-8,11-14H2,1H3
InChIKeyGZROJEOOYOLKGN-UHFFFAOYSA-N
MW284.44 g/mol
LogP5.36
Rot. Bonds3

About 2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one

2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one (PubChem CID 79424662) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is 2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one
PubChem CID79424662
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one
SMILESCCC1CCCCC1C1CC(c2ccccc2)CCC1=O
InChIInChI=1S/C20H28O/c1-2-15-8-6-7-11-18(15)19-14-17(12-13-20(19)21)16-9-4-3-5-10-16/h3-5,9-10,15,17-19H,2,6-8,11-14H2,1H3
InChIKeyGZROJEOOYOLKGN-UHFFFAOYSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one?
The IUPAC name of 2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one (CID 79424662) is 2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one.
What is the SMILES notation for 2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one?
The canonical SMILES for 2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one is CCC1CCCCC1C1CC(c2ccccc2)CCC1=O.
What is the InChIKey of 2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one?
The InChIKey is GZROJEOOYOLKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O/c1-2-15-8-6-7-11-18(15)19-14-17(12-13-20(19)21)16-9-4-3-5-10-16/h3-5,9-10,15,17-19H,2,6-8,11-14H2,1H3.
What are the key properties of 2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one?
2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one has a molecular weight of 284.44 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylcyclohexyl)-4-phenylcyclohexan-1-one is sourced from PubChem (CID 79424662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).