(3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one

C15H21ClO — CID 142471555

IUPAC(3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one
SMILESCCC(CC)[C@](C)(C(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClO/c1-5-12(6-2)15(4,11(3)17)13-7-9-14(16)10-8-13/h7-10,12H,5-6H2,1-4H3/t15-/m0/s1
InChIKeyXYBILLZKLAAYSE-HNNXBMFYSA-N
MW252.78 g/mol
LogP4.62
Rot. Bonds5

About (3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one

(3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one (PubChem CID 142471555) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one
PubChem CID142471555
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name(3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one
SMILESCCC(CC)[C@](C)(C(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClO/c1-5-12(6-2)15(4,11(3)17)13-7-9-14(16)10-8-13/h7-10,12H,5-6H2,1-4H3/t15-/m0/s1
InChIKeyXYBILLZKLAAYSE-HNNXBMFYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-(4-chlorophenyl)-3-fluorobutan-2-one
CID 125488677
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid
CID 142651159
2-(4-chlorophenyl)butan-2-yl acetate
CID 177419168
2-(4-chlorophenyl)pentan-2-ol
CID 23555553
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-[(2S)-butan-2-yl]azanium
CID 7091513
2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid
CID 90150684
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
1-amino-2-(4-chlorophenyl)-2,4-dimethyl-3-oxopent-4-ene-1-sulfonic acid
CID 174520992
3-(4-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoic acid
CID 62397630
2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one (CID 142471555) is (3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one is CCC(CC)[C@](C)(C(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one?
The InChIKey is XYBILLZKLAAYSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-5-12(6-2)15(4,11(3)17)13-7-9-14(16)10-8-13/h7-10,12H,5-6H2,1-4H3/t15-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one?
(3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one has a molecular weight of 252.78 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one is sourced from PubChem (CID 142471555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).