1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one

C14H19ClO2 — CID 107559952

IUPAC1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one
SMILESCOC(C(=O)c1ccc(C)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C14H19ClO2/c1-9-6-7-10(8-11(9)15)12(16)13(17-5)14(2,3)4/h6-8,13H,1-5H3
InChIKeyLZZRKQBYMXFFHO-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.89
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one

1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one (PubChem CID 107559952) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one
PubChem CID107559952
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one
SMILESCOC(C(=O)c1ccc(C)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C14H19ClO2/c1-9-6-7-10(8-11(9)15)12(16)13(17-5)14(2,3)4/h6-8,13H,1-5H3
InChIKeyLZZRKQBYMXFFHO-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone
CID 91658558
2-(tert-butylamino)-1-(3-chloro-4-methylphenyl)propan-1-one
CID 44542510
2-methoxy-3,3-dimethyl-1-(2,4,5-trimethylphenyl)butan-1-one
CID 116709656
methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 106818213
2-amino-1-(3-chloro-4-methylphenyl)butan-1-one
CID 107561317
1-(3-chloro-4-methylphenyl)-2-ethoxybutan-1-one
CID 107559945
2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one
CID 107561227
1-(3-chloro-4-methylphenyl)propane-1,2-dione
CID 82125872
3-chloro-4-methylbenzamide;ethane
CID 162191867
3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144324
(3-chloro-4-methylphenyl)-(2-fluoro-6-methoxyphenyl)methanone
CID 113241963
2-amino-1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 116611550

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one (CID 107559952) is 1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one is COC(C(=O)c1ccc(C)c(Cl)c1)C(C)(C)C.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one?
The InChIKey is LZZRKQBYMXFFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-9-6-7-10(8-11(9)15)12(16)13(17-5)14(2,3)4/h6-8,13H,1-5H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one?
1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one has a molecular weight of 254.76 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 107559952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).