4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid

C25H34O2 — CID 137367489

IUPAC4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
SMILESCCCCCCCc1ccc(C(=O)O)c(-c2ccc(CC(C)CC)cc2)c1
InChIInChI=1S/C25H34O2/c1-4-6-7-8-9-10-20-13-16-23(25(26)27)24(18-20)22-14-11-21(12-15-22)17-19(3)5-2/h11-16,18-19H,4-10,17H2,1-3H3,(H,26,27)
InChIKeyZBVBRRDFJNXPIA-UHFFFAOYSA-N
MW366.55 g/mol
LogP7.15
Rot. Bonds11

About 4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid

4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid (PubChem CID 137367489) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
PubChem CID137367489
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
SMILESCCCCCCCc1ccc(C(=O)O)c(-c2ccc(CC(C)CC)cc2)c1
InChIInChI=1S/C25H34O2/c1-4-6-7-8-9-10-20-13-16-23(25(26)27)24(18-20)22-14-11-21(12-15-22)17-19(3)5-2/h11-16,18-19H,4-10,17H2,1-3H3,(H,26,27)
InChIKeyZBVBRRDFJNXPIA-UHFFFAOYSA-N
XLogP7.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 57.15
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

2-(4-octylphenyl)benzoic acid
CID 23035037
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
S-[4-(2-methylbutyl)phenyl] 2-(4-heptylphenyl)benzenecarbothioate
CID 88512407
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-fluoro-4-nonylbenzoic acid
CID 57292315
4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid
CID 22991408
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid
CID 70029910
2-[4-[(E)-1,2-difluorooct-1-enyl]phenyl]-4-propylbenzoic acid
CID 22991478
4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid
CID 70366354
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid?
The IUPAC name of 4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid (CID 137367489) is 4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid.
What is the SMILES notation for 4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid?
The canonical SMILES for 4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid is CCCCCCCc1ccc(C(=O)O)c(-c2ccc(CC(C)CC)cc2)c1.
What is the InChIKey of 4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid?
The InChIKey is ZBVBRRDFJNXPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2/c1-4-6-7-8-9-10-20-13-16-23(25(26)27)24(18-20)22-14-11-21(12-15-22)17-19(3)5-2/h11-16,18-19H,4-10,17H2,1-3H3,(H,26,27).
What are the key properties of 4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid?
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid has a molecular weight of 366.55 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid is sourced from PubChem (CID 137367489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).