2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid

C19H20O3 — CID 159437624

IUPAC2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2ccc(CC(=O)C(C)C)c(C(=O)O)c2)cc1
InChIInChI=1S/C19H20O3/c1-12(2)18(20)11-16-9-8-15(10-17(16)19(21)22)14-6-4-13(3)5-7-14/h4-10,12H,11H2,1-3H3,(H,21,22)
InChIKeyPOMDDQFONLYEKI-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.13
Rot. Bonds5

About 2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid

2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid (PubChem CID 159437624) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid.

Molecular Properties

Compound Name2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid
PubChem CID159437624
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2ccc(CC(=O)C(C)C)c(C(=O)O)c2)cc1
InChIInChI=1S/C19H20O3/c1-12(2)18(20)11-16-9-8-15(10-17(16)19(21)22)14-6-4-13(3)5-7-14/h4-10,12H,11H2,1-3H3,(H,21,22)
InChIKeyPOMDDQFONLYEKI-UHFFFAOYSA-N
XLogP4.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid
CID 143170449
2-chloro-5-(4-methylphenyl)benzoic acid;ethane
CID 143170543
2-hydroxy-4-(4-methylphenyl)benzoic acid
CID 53224890
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid
CID 148723621
5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid
CID 117221381
3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one
CID 82541284
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
2-fluoro-5-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423882
2-hydroxy-5-(4-methylphenyl)-3-propylbenzoic acid
CID 143170614

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid?
The IUPAC name of 2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid (CID 159437624) is 2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid.
What is the SMILES notation for 2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid?
The canonical SMILES for 2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid is Cc1ccc(-c2ccc(CC(=O)C(C)C)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid?
The InChIKey is POMDDQFONLYEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-12(2)18(20)11-16-9-8-15(10-17(16)19(21)22)14-6-4-13(3)5-7-14/h4-10,12H,11H2,1-3H3,(H,21,22).
What are the key properties of 2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid?
2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid has a molecular weight of 296.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 159437624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).