3-(4-butan-2-ylphenyl)-4-methylbenzoic acid

C18H20O2 — CID 81476320

IUPAC3-(4-butan-2-ylphenyl)-4-methylbenzoic acid
SMILESCCC(C)c1ccc(-c2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C18H20O2/c1-4-12(2)14-7-9-15(10-8-14)17-11-16(18(19)20)6-5-13(17)3/h5-12H,4H2,1-3H3,(H,19,20)
InChIKeyVQAMVXKYIKRXEF-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.87
Rot. Bonds4

About 3-(4-butan-2-ylphenyl)-4-methylbenzoic acid

3-(4-butan-2-ylphenyl)-4-methylbenzoic acid (PubChem CID 81476320) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-4-methylbenzoic acid
PubChem CID81476320
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name3-(4-butan-2-ylphenyl)-4-methylbenzoic acid
SMILESCCC(C)c1ccc(-c2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C18H20O2/c1-4-12(2)14-7-9-15(10-8-14)17-11-16(18(19)20)6-5-13(17)3/h5-12H,4H2,1-3H3,(H,19,20)
InChIKeyVQAMVXKYIKRXEF-UHFFFAOYSA-N
XLogP4.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
CID 107957661
3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
4-(4-butan-2-ylbenzoyl)-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586554
4-[5-(ethylcarbamoyl)-2-methylphenyl]benzoic acid
CID 86221983
3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid
CID 95230720
(4-butan-2-ylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337814
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
5-butan-2-yl-2-(4-butan-2-ylphenyl)phenol
CID 141260416
2-methyl-1-(4-methyl-3-phenylphenyl)propan-1-one
CID 82117119
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309340
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
CID 169424823

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-4-methylbenzoic acid?
The IUPAC name of 3-(4-butan-2-ylphenyl)-4-methylbenzoic acid (CID 81476320) is 3-(4-butan-2-ylphenyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-4-methylbenzoic acid is CCC(C)c1ccc(-c2cc(C(=O)O)ccc2C)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-4-methylbenzoic acid?
The InChIKey is VQAMVXKYIKRXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-4-12(2)14-7-9-15(10-8-14)17-11-16(18(19)20)6-5-13(17)3/h5-12H,4H2,1-3H3,(H,19,20).
What are the key properties of 3-(4-butan-2-ylphenyl)-4-methylbenzoic acid?
3-(4-butan-2-ylphenyl)-4-methylbenzoic acid has a molecular weight of 268.36 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-4-methylbenzoic acid is sourced from PubChem (CID 81476320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).