6-carbamoyl-2,3-dioctadecylbenzoic acid

C44H79NO3 — CID 53442807

IUPAC6-carbamoyl-2,3-dioctadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C(N)=O)c(C(=O)O)c1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-38-41(43(45)46)42(44(47)48)40(39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H2,45,46)(H,47,48)
InChIKeyWBXUUAMKUGUMTA-UHFFFAOYSA-N
MW670.12 g/mol
LogP14.09
Rot. Bonds36

About 6-carbamoyl-2,3-dioctadecylbenzoic acid

6-carbamoyl-2,3-dioctadecylbenzoic acid (PubChem CID 53442807) has the molecular formula C44H79NO3 and a molecular weight of 670.12 g/mol. Its IUPAC name is 6-carbamoyl-2,3-dioctadecylbenzoic acid.

Molecular Properties

Compound Name6-carbamoyl-2,3-dioctadecylbenzoic acid
PubChem CID53442807
Molecular FormulaC44H79NO3
Molecular Weight670.12 g/mol
Exact Mass669.61
IUPAC Name6-carbamoyl-2,3-dioctadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C(N)=O)c(C(=O)O)c1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-38-41(43(45)46)42(44(47)48)40(39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H2,45,46)(H,47,48)
InChIKeyWBXUUAMKUGUMTA-UHFFFAOYSA-N
XLogP14.09
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.12
LogP ≤ 514.09
H-Bond Donors ≤ 52
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 6-carbamoyl-2,3-dioctadecylbenzoic acid?
The IUPAC name of 6-carbamoyl-2,3-dioctadecylbenzoic acid (CID 53442807) is 6-carbamoyl-2,3-dioctadecylbenzoic acid.
What is the SMILES notation for 6-carbamoyl-2,3-dioctadecylbenzoic acid?
The canonical SMILES for 6-carbamoyl-2,3-dioctadecylbenzoic acid is CCCCCCCCCCCCCCCCCCc1ccc(C(N)=O)c(C(=O)O)c1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 6-carbamoyl-2,3-dioctadecylbenzoic acid?
The InChIKey is WBXUUAMKUGUMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-38-41(43(45)46)42(44(47)48)40(39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H2,45,46)(H,47,48).
What are the key properties of 6-carbamoyl-2,3-dioctadecylbenzoic acid?
6-carbamoyl-2,3-dioctadecylbenzoic acid has a molecular weight of 670.12 g/mol, XLogP of 14.09, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamoyl-2,3-dioctadecylbenzoic acid is sourced from PubChem (CID 53442807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).