2-butyl-3-methyl-4-phenylbenzoic acid

C18H20O2 — CID 175125661

IUPAC2-butyl-3-methyl-4-phenylbenzoic acid
SMILESCCCCc1c(C(=O)O)ccc(-c2ccccc2)c1C
InChIInChI=1S/C18H20O2/c1-3-4-10-16-13(2)15(11-12-17(16)18(19)20)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyDAKNWXCTTVIOBU-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.70
Rot. Bonds5

About 2-butyl-3-methyl-4-phenylbenzoic acid

2-butyl-3-methyl-4-phenylbenzoic acid (PubChem CID 175125661) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-butyl-3-methyl-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-butyl-3-methyl-4-phenylbenzoic acid
PubChem CID175125661
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name2-butyl-3-methyl-4-phenylbenzoic acid
SMILESCCCCc1c(C(=O)O)ccc(-c2ccccc2)c1C
InChIInChI=1S/C18H20O2/c1-3-4-10-16-13(2)15(11-12-17(16)18(19)20)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyDAKNWXCTTVIOBU-UHFFFAOYSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-butyl-4-phenyl-3-sulfamoylbenzoic acid
CID 174756984
4-benzyl-3-methyl-2-pentylbenzoic acid
CID 70258572
2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-dihexadecylterephthalic acid
CID 70135464
3-butyl-2-methyl-4-phenylphenol
CID 68552702
2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid
CID 67584984
2-methyl-3,4-diphenylbenzoic acid
CID 118554966
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid
CID 67659689
iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one
CID 157214158

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-4-phenylbenzoic acid?
The IUPAC name of 2-butyl-3-methyl-4-phenylbenzoic acid (CID 175125661) is 2-butyl-3-methyl-4-phenylbenzoic acid.
What is the SMILES notation for 2-butyl-3-methyl-4-phenylbenzoic acid?
The canonical SMILES for 2-butyl-3-methyl-4-phenylbenzoic acid is CCCCc1c(C(=O)O)ccc(-c2ccccc2)c1C.
What is the InChIKey of 2-butyl-3-methyl-4-phenylbenzoic acid?
The InChIKey is DAKNWXCTTVIOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-3-4-10-16-13(2)15(11-12-17(16)18(19)20)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,20).
What are the key properties of 2-butyl-3-methyl-4-phenylbenzoic acid?
2-butyl-3-methyl-4-phenylbenzoic acid has a molecular weight of 268.36 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-4-phenylbenzoic acid is sourced from PubChem (CID 175125661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).