1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one

C15H21ClO — CID 176774889

IUPAC1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one
SMILESCC(C)Cc1cc(Cl)cc(CC(=O)C(C)C)c1
InChIInChI=1S/C15H21ClO/c1-10(2)5-12-6-13(8-14(16)7-12)9-15(17)11(3)4/h6-8,10-11H,5,9H2,1-4H3
InChIKeyXXGIPOVTVSQFLF-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.31
Rot. Bonds5

About 1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one

1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one (PubChem CID 176774889) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one
PubChem CID176774889
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one
SMILESCC(C)Cc1cc(Cl)cc(CC(=O)C(C)C)c1
InChIInChI=1S/C15H21ClO/c1-10(2)5-12-6-13(8-14(16)7-12)9-15(17)11(3)4/h6-8,10-11H,5,9H2,1-4H3
InChIKeyXXGIPOVTVSQFLF-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-deuterio-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one
CID 176775104
3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one
CID 176775019
(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565
2-(3,5-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 110486765
5-(3,5-dichlorophenyl)-4-methylpentan-2-one
CID 83924807
2-bromo-1-(3,5-dichlorophenyl)pentan-3-one
CID 62395360
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
2-(2,6-dichlorophenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543159
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 116700840
1,5-dichloro-2-fluoro-3-(2-methylpropyl)benzene
CID 118359557
1-(3,5-dichlorophenyl)-3-hydroxypropan-2-one
CID 69337464
3-(3,5-dichlorophenyl)-2-oxopropanoic acid
CID 60790009

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one (CID 176774889) is 1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one is CC(C)Cc1cc(Cl)cc(CC(=O)C(C)C)c1.
What is the InChIKey of 1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one?
The InChIKey is XXGIPOVTVSQFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-10(2)5-12-6-13(8-14(16)7-12)9-15(17)11(3)4/h6-8,10-11H,5,9H2,1-4H3.
What are the key properties of 1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one?
1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one has a molecular weight of 252.78 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 176774889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).