2-(dioctadecylcarbamoyl)benzoic acid

C44H79NO3 — CID 12011835

IUPAC2-(dioctadecylcarbamoyl)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C44H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45(43(46)41-37-33-34-38-42(41)44(47)48)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-40H2,1-2H3,(H,47,48)
InChIKeyQWZDGDRJLIDZKT-UHFFFAOYSA-N
MW670.12 g/mol
LogP14.35
Rot. Bonds36

About 2-(dioctadecylcarbamoyl)benzoic acid

2-(dioctadecylcarbamoyl)benzoic acid (PubChem CID 12011835) has the molecular formula C44H79NO3 and a molecular weight of 670.12 g/mol. Its IUPAC name is 2-(dioctadecylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(dioctadecylcarbamoyl)benzoic acid
PubChem CID12011835
Molecular FormulaC44H79NO3
Molecular Weight670.12 g/mol
Exact Mass669.61
IUPAC Name2-(dioctadecylcarbamoyl)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C44H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45(43(46)41-37-33-34-38-42(41)44(47)48)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-40H2,1-2H3,(H,47,48)
InChIKeyQWZDGDRJLIDZKT-UHFFFAOYSA-N
XLogP14.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.12
LogP ≤ 514.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dioctadecylcarbamoyl)benzoic acid?
The IUPAC name of 2-(dioctadecylcarbamoyl)benzoic acid (CID 12011835) is 2-(dioctadecylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(dioctadecylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(dioctadecylcarbamoyl)benzoic acid is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(dioctadecylcarbamoyl)benzoic acid?
The InChIKey is QWZDGDRJLIDZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45(43(46)41-37-33-34-38-42(41)44(47)48)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-40H2,1-2H3,(H,47,48).
What are the key properties of 2-(dioctadecylcarbamoyl)benzoic acid?
2-(dioctadecylcarbamoyl)benzoic acid has a molecular weight of 670.12 g/mol, XLogP of 14.35, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dioctadecylcarbamoyl)benzoic acid is sourced from PubChem (CID 12011835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).