4-[1-(4-heptylphenyl)heptyl]benzoic acid

C27H38O2 — CID 67568318

IUPAC4-[1-(4-heptylphenyl)heptyl]benzoic acid
SMILESCCCCCCCc1ccc(C(CCCCCC)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H38O2/c1-3-5-7-9-10-12-22-14-16-23(17-15-22)26(13-11-8-6-4-2)24-18-20-25(21-19-24)27(28)29/h14-21,26H,3-13H2,1-2H3,(H,28,29)
InChIKeyCFRJTAQIUZRZRX-UHFFFAOYSA-N
MW394.60 g/mol
LogP8.00
Rot. Bonds14

About 4-[1-(4-heptylphenyl)heptyl]benzoic acid

4-[1-(4-heptylphenyl)heptyl]benzoic acid (PubChem CID 67568318) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 4-[1-(4-heptylphenyl)heptyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-heptylphenyl)heptyl]benzoic acid
PubChem CID67568318
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name4-[1-(4-heptylphenyl)heptyl]benzoic acid
SMILESCCCCCCCc1ccc(C(CCCCCC)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H38O2/c1-3-5-7-9-10-12-22-14-16-23(17-15-22)26(13-11-8-6-4-2)24-18-20-25(21-19-24)27(28)29/h14-21,26H,3-13H2,1-2H3,(H,28,29)
InChIKeyCFRJTAQIUZRZRX-UHFFFAOYSA-N
XLogP8.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 58.00
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

4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
4-(6-hexoxyheptyl)benzoic acid
CID 139683133
4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline
CID 22921067
4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline
CID 22921197
4-[1-[4-[9-[4-[1-(4-aminophenyl)undecyl]phenyl]nonyl]phenyl]undecyl]aniline
CID 22919480
4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline
CID 22920456
4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline
CID 22919132
4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline
CID 22920846
4-(6-methylheptyl)benzoic acid
CID 70349425

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-heptylphenyl)heptyl]benzoic acid?
The IUPAC name of 4-[1-(4-heptylphenyl)heptyl]benzoic acid (CID 67568318) is 4-[1-(4-heptylphenyl)heptyl]benzoic acid.
What is the SMILES notation for 4-[1-(4-heptylphenyl)heptyl]benzoic acid?
The canonical SMILES for 4-[1-(4-heptylphenyl)heptyl]benzoic acid is CCCCCCCc1ccc(C(CCCCCC)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-(4-heptylphenyl)heptyl]benzoic acid?
The InChIKey is CFRJTAQIUZRZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2/c1-3-5-7-9-10-12-22-14-16-23(17-15-22)26(13-11-8-6-4-2)24-18-20-25(21-19-24)27(28)29/h14-21,26H,3-13H2,1-2H3,(H,28,29).
What are the key properties of 4-[1-(4-heptylphenyl)heptyl]benzoic acid?
4-[1-(4-heptylphenyl)heptyl]benzoic acid has a molecular weight of 394.60 g/mol, XLogP of 8.00, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-heptylphenyl)heptyl]benzoic acid is sourced from PubChem (CID 67568318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).