3-carbamoyl-2,6-dioctadecylbenzoic acid

C44H79NO3 — CID 68723521

IUPAC3-carbamoyl-2,6-dioctadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C(N)=O)c(CCCCCCCCCCCCCCCCCC)c1C(=O)O
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)40(42(39)44(47)48)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)
InChIKeyDSOKGUVBUIKFSZ-UHFFFAOYSA-N
MW670.12 g/mol
LogP14.09
Rot. Bonds36

About 3-carbamoyl-2,6-dioctadecylbenzoic acid

3-carbamoyl-2,6-dioctadecylbenzoic acid (PubChem CID 68723521) has the molecular formula C44H79NO3 and a molecular weight of 670.12 g/mol. Its IUPAC name is 3-carbamoyl-2,6-dioctadecylbenzoic acid.

Molecular Properties

Compound Name3-carbamoyl-2,6-dioctadecylbenzoic acid
PubChem CID68723521
Molecular FormulaC44H79NO3
Molecular Weight670.12 g/mol
Exact Mass669.61
IUPAC Name3-carbamoyl-2,6-dioctadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C(N)=O)c(CCCCCCCCCCCCCCCCCC)c1C(=O)O
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)40(42(39)44(47)48)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)
InChIKeyDSOKGUVBUIKFSZ-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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Related Compounds

2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892
3-nonyl-4-octylphthalic acid
CID 54095595
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-heptyl-2-octyl-3-(trifluoromethyl)benzamide
CID 57359737
4-heptadecyl-3-methylphthalic acid
CID 69470655
4-ethyl-3-pentadecylphthalic acid
CID 69473605
2,3-dihexyl-4-methylbenzamide
CID 154326325
4-propyl-3-undecylphthalic acid
CID 69473575
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide
CID 19913242

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-2,6-dioctadecylbenzoic acid?
The IUPAC name of 3-carbamoyl-2,6-dioctadecylbenzoic acid (CID 68723521) is 3-carbamoyl-2,6-dioctadecylbenzoic acid.
What is the SMILES notation for 3-carbamoyl-2,6-dioctadecylbenzoic acid?
The canonical SMILES for 3-carbamoyl-2,6-dioctadecylbenzoic acid is CCCCCCCCCCCCCCCCCCc1ccc(C(N)=O)c(CCCCCCCCCCCCCCCCCC)c1C(=O)O.
What is the InChIKey of 3-carbamoyl-2,6-dioctadecylbenzoic acid?
The InChIKey is DSOKGUVBUIKFSZ-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)40(42(39)44(47)48)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 3-carbamoyl-2,6-dioctadecylbenzoic acid?
3-carbamoyl-2,6-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 3-carbamoyl-2,6-dioctadecylbenzoic acid is sourced from PubChem (CID 68723521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).