2-carbamoyl-6-octadecylbenzoic acid

C26H43NO3 — CID 69046892

IUPAC2-carbamoyl-6-octadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCc1cccc(C(N)=O)c1C(=O)O
InChIInChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(25(27)28)24(22)26(29)30/h18,20-21H,2-17,19H2,1H3,(H2,27,28)(H,29,30)
InChIKeyCXRVCMCADFCZJG-UHFFFAOYSA-N
MW417.63 g/mol
LogP7.29
Rot. Bonds19

About 2-carbamoyl-6-octadecylbenzoic acid

2-carbamoyl-6-octadecylbenzoic acid (PubChem CID 69046892) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is 2-carbamoyl-6-octadecylbenzoic acid.

Molecular Properties

Compound Name2-carbamoyl-6-octadecylbenzoic acid
PubChem CID69046892
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name2-carbamoyl-6-octadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCc1cccc(C(N)=O)c1C(=O)O
InChIInChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(25(27)28)24(22)26(29)30/h18,20-21H,2-17,19H2,1H3,(H2,27,28)(H,29,30)
InChIKeyCXRVCMCADFCZJG-UHFFFAOYSA-N
XLogP7.29
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 57.29
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

3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
2-octylbenzamide
CID 11148995
3-butyl-2-carbamoylbenzoic acid
CID 20544630
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
3-butylphthalic acid;hydrate
CID 174841186
3-carbamoyl-2,6-dioctadecylbenzoic acid
CID 68723521
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
2-amino-3-decylbenzoic acid
CID 118902812

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-6-octadecylbenzoic acid?
The IUPAC name of 2-carbamoyl-6-octadecylbenzoic acid (CID 69046892) is 2-carbamoyl-6-octadecylbenzoic acid.
What is the SMILES notation for 2-carbamoyl-6-octadecylbenzoic acid?
The canonical SMILES for 2-carbamoyl-6-octadecylbenzoic acid is CCCCCCCCCCCCCCCCCCc1cccc(C(N)=O)c1C(=O)O.
What is the InChIKey of 2-carbamoyl-6-octadecylbenzoic acid?
The InChIKey is CXRVCMCADFCZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(25(27)28)24(22)26(29)30/h18,20-21H,2-17,19H2,1H3,(H2,27,28)(H,29,30).
What are the key properties of 2-carbamoyl-6-octadecylbenzoic acid?
2-carbamoyl-6-octadecylbenzoic acid has a molecular weight of 417.63 g/mol, XLogP of 7.29, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-6-octadecylbenzoic acid is sourced from PubChem (CID 69046892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).