4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid

C18H18O3 — CID 82541056

IUPAC4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
SMILESCC(C)C(=O)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H18O3/c1-12(2)17(19)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)18(20)21/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyVLFHBHNDHPPJCE-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.82
Rot. Bonds5

About 4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid

4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid (PubChem CID 82541056) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
PubChem CID82541056
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
SMILESCC(C)C(=O)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H18O3/c1-12(2)17(19)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)18(20)21/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyVLFHBHNDHPPJCE-UHFFFAOYSA-N
XLogP3.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
4-(4-methyl-3-oxopentyl)benzoic acid
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3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one
CID 82541284
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
tris(propane-1,2-diol);terephthalic acid
CID 70477156
4-[2-(methylamino)-2-oxoethyl]benzoic acid
CID 139022603
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-[4-(2-propoxypropyl)phenyl]benzoic acid
CID 15027159
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[4-(hydroperoxymethyl)phenyl]benzoic acid
CID 23562064
[4-(3-methyl-2-oxobutyl)phenyl]boronic acid
CID 90365047

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid (CID 82541056) is 4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid is CC(C)C(=O)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid?
The InChIKey is VLFHBHNDHPPJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-12(2)17(19)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)18(20)21/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of 4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid?
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid is sourced from PubChem (CID 82541056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).