3,4-didodecylbenzoic acid

C31H54O2 — CID 71073316

IUPAC3,4-didodecylbenzoic acid
SMILESCCCCCCCCCCCCc1ccc(C(=O)O)cc1CCCCCCCCCCCC
InChIInChI=1S/C31H54O2/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-30(31(32)33)27-29(28)24-22-20-18-16-14-12-10-8-6-4-2/h25-27H,3-24H2,1-2H3,(H,32,33)
InChIKeySGVVFGFLWWHWMY-UHFFFAOYSA-N
MW458.77 g/mol
LogP10.31
Rot. Bonds23

About 3,4-didodecylbenzoic acid

3,4-didodecylbenzoic acid (PubChem CID 71073316) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is 3,4-didodecylbenzoic acid.

Molecular Properties

Compound Name3,4-didodecylbenzoic acid
PubChem CID71073316
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name3,4-didodecylbenzoic acid
SMILESCCCCCCCCCCCCc1ccc(C(=O)O)cc1CCCCCCCCCCCC
InChIInChI=1S/C31H54O2/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-30(31(32)33)27-29(28)24-22-20-18-16-14-12-10-8-6-4-2/h25-27H,3-24H2,1-2H3,(H,32,33)
InChIKeySGVVFGFLWWHWMY-UHFFFAOYSA-N
XLogP10.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 510.31
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 19597057
3-hydroxy-4-undecylbenzoic acid
CID 101311225
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
sodium 4-carboxy-2-dodecylphenolate
CID 101311252
3-dodecyl-4-phenylbenzoic acid
CID 19933758
3-nitro-4-pentylbenzoic acid
CID 70306199
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
4-butyl-3-chlorobenzoic acid
CID 90111981
3-octyl-1H-indole-6-carboxylic acid
CID 12797257
3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258
3-but-3-enoxy-4-pentylbenzoic acid
CID 118480291

Frequently Asked Questions

What is the IUPAC name of 3,4-didodecylbenzoic acid?
The IUPAC name of 3,4-didodecylbenzoic acid (CID 71073316) is 3,4-didodecylbenzoic acid.
What is the SMILES notation for 3,4-didodecylbenzoic acid?
The canonical SMILES for 3,4-didodecylbenzoic acid is CCCCCCCCCCCCc1ccc(C(=O)O)cc1CCCCCCCCCCCC.
What is the InChIKey of 3,4-didodecylbenzoic acid?
The InChIKey is SGVVFGFLWWHWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O2/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-30(31(32)33)27-29(28)24-22-20-18-16-14-12-10-8-6-4-2/h25-27H,3-24H2,1-2H3,(H,32,33).
What are the key properties of 3,4-didodecylbenzoic acid?
3,4-didodecylbenzoic acid has a molecular weight of 458.77 g/mol, XLogP of 10.31, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-didodecylbenzoic acid is sourced from PubChem (CID 71073316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).