2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one

C15H19ClO — CID 126503281

IUPAC2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one
SMILESCCC1(c2ccc(Cl)c(C)c2)CCCCC1=O
InChIInChI=1S/C15H19ClO/c1-3-15(9-5-4-6-14(15)17)12-7-8-13(16)11(2)10-12/h7-8,10H,3-6,9H2,1-2H3
InChIKeyXLQPWUXJAIXJQR-UHFFFAOYSA-N
MW250.77 g/mol
LogP4.44
Rot. Bonds2

About 2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one

2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one (PubChem CID 126503281) has the molecular formula C15H19ClO and a molecular weight of 250.77 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one
PubChem CID126503281
Molecular FormulaC15H19ClO
Molecular Weight250.77 g/mol
Exact Mass250.11
IUPAC Name2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one
SMILESCCC1(c2ccc(Cl)c(C)c2)CCCCC1=O
InChIInChI=1S/C15H19ClO/c1-3-15(9-5-4-6-14(15)17)12-7-8-13(16)11(2)10-12/h7-8,10H,3-6,9H2,1-2H3
InChIKeyXLQPWUXJAIXJQR-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one?
The IUPAC name of 2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one (CID 126503281) is 2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one is CCC1(c2ccc(Cl)c(C)c2)CCCCC1=O.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one?
The InChIKey is XLQPWUXJAIXJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO/c1-3-15(9-5-4-6-14(15)17)12-7-8-13(16)11(2)10-12/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one?
2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one has a molecular weight of 250.77 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one is sourced from PubChem (CID 126503281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).