4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid

C22H36O2 — CID 175319616

IUPAC4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid
SMILESCCCCc1c(C)cc(C(=O)O)c(CCCCC(C)C)c1C(C)C
InChIInChI=1S/C22H36O2/c1-7-8-12-18-17(6)14-20(22(23)24)19(21(18)16(4)5)13-10-9-11-15(2)3/h14-16H,7-13H2,1-6H3,(H,23,24)
InChIKeyAURMIKRRZTXWOA-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.53
Rot. Bonds10

About 4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid

4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid (PubChem CID 175319616) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid
PubChem CID175319616
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid
SMILESCCCCc1c(C)cc(C(=O)O)c(CCCCC(C)C)c1C(C)C
InChIInChI=1S/C22H36O2/c1-7-8-12-18-17(6)14-20(22(23)24)19(21(18)16(4)5)13-10-9-11-15(2)3/h14-16H,7-13H2,1-6H3,(H,23,24)
InChIKeyAURMIKRRZTXWOA-UHFFFAOYSA-N
XLogP6.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 69475151
2-decan-4-yl-3-pentylterephthalic acid
CID 122470245
6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid
CID 87702594
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
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4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
2-(5-methylhexyl)benzoic acid
CID 122392323
4-butyl-5-methyl-2-phenyl-3-propan-2-ylphenol
CID 150437166
2,3-dihexadecylterephthalic acid
CID 70135464
2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid?
The IUPAC name of 4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid (CID 175319616) is 4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid?
The canonical SMILES for 4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid is CCCCc1c(C)cc(C(=O)O)c(CCCCC(C)C)c1C(C)C.
What is the InChIKey of 4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid?
The InChIKey is AURMIKRRZTXWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-7-8-12-18-17(6)14-20(22(23)24)19(21(18)16(4)5)13-10-9-11-15(2)3/h14-16H,7-13H2,1-6H3,(H,23,24).
What are the key properties of 4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid?
4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid has a molecular weight of 332.53 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid is sourced from PubChem (CID 175319616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).