4-[4-(4-methylhexyl)phenyl]benzoic acid

C20H24O2 — CID 19028475

IUPAC4-[4-(4-methylhexyl)phenyl]benzoic acid
SMILESCCC(C)CCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H24O2/c1-3-15(2)5-4-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20(21)22/h7-15H,3-6H2,1-2H3,(H,21,22)
InChIKeyLLGRRPMLQKZLEL-UHFFFAOYSA-N
MW296.41 g/mol
LogP5.42
Rot. Bonds7

About 4-[4-(4-methylhexyl)phenyl]benzoic acid

4-[4-(4-methylhexyl)phenyl]benzoic acid (PubChem CID 19028475) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-[4-(4-methylhexyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-methylhexyl)phenyl]benzoic acid
PubChem CID19028475
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name4-[4-(4-methylhexyl)phenyl]benzoic acid
SMILESCCC(C)CCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H24O2/c1-3-15(2)5-4-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20(21)22/h7-15H,3-6H2,1-2H3,(H,21,22)
InChIKeyLLGRRPMLQKZLEL-UHFFFAOYSA-N
XLogP5.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
1,4-bis(4-methylhexyl)benzene
CID 145016441
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-hydroxybenzoic acid;3-methylheptane
CID 66663294
4-(6-methylheptyl)benzoic acid
CID 70349425
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylhexyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(4-methylhexyl)phenyl]benzoic acid (CID 19028475) is 4-[4-(4-methylhexyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-methylhexyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(4-methylhexyl)phenyl]benzoic acid is CCC(C)CCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-methylhexyl)phenyl]benzoic acid?
The InChIKey is LLGRRPMLQKZLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-3-15(2)5-4-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20(21)22/h7-15H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 4-[4-(4-methylhexyl)phenyl]benzoic acid?
4-[4-(4-methylhexyl)phenyl]benzoic acid has a molecular weight of 296.41 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylhexyl)phenyl]benzoic acid is sourced from PubChem (CID 19028475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).