2-(octadec-9-enoylamino)benzoic acid

C25H39NO3 — CID 54292093

IUPAC2-(octadec-9-enoylamino)benzoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(27)26-23-20-18-17-19-22(23)25(28)29/h9-10,17-20H,2-8,11-16,21H2,1H3,(H,26,27)(H,28,29)
InChIKeyRYFHOMHGBAWNAF-UHFFFAOYSA-N
MW401.59 g/mol
LogP7.36
Rot. Bonds17

About 2-(octadec-9-enoylamino)benzoic acid

2-(octadec-9-enoylamino)benzoic acid (PubChem CID 54292093) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-(octadec-9-enoylamino)benzoic acid.

Molecular Properties

Compound Name2-(octadec-9-enoylamino)benzoic acid
PubChem CID54292093
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name2-(octadec-9-enoylamino)benzoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(27)26-23-20-18-17-19-22(23)25(28)29/h9-10,17-20H,2-8,11-16,21H2,1H3,(H,26,27)(H,28,29)
InChIKeyRYFHOMHGBAWNAF-UHFFFAOYSA-N
XLogP7.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(hexacosanoylamino)benzoic acid
CID 123304158
2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
CID 25113731
(Z)-N-(2-hydroxyphenyl)octadec-9-enamide
CID 52916764
2-(octadec-9-enylamino)benzoic acid
CID 54408716
5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid
CID 70363049
N-phenyldocos-13-enamide
CID 54224492
(Z)-N-phenyloctadec-9-enamide
CID 5354590
2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987
2,3-bis(tetradecanoylamino)benzoic acid
CID 154111832
N-(2-ethylphenyl)undecanamide
CID 5078439
N-(2-ethylphenyl)heptanamide
CID 4582103
2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid
CID 3756720

Frequently Asked Questions

What is the IUPAC name of 2-(octadec-9-enoylamino)benzoic acid?
The IUPAC name of 2-(octadec-9-enoylamino)benzoic acid (CID 54292093) is 2-(octadec-9-enoylamino)benzoic acid.
What is the SMILES notation for 2-(octadec-9-enoylamino)benzoic acid?
The canonical SMILES for 2-(octadec-9-enoylamino)benzoic acid is CCCCCCCCC=CCCCCCCCC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(octadec-9-enoylamino)benzoic acid?
The InChIKey is RYFHOMHGBAWNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(27)26-23-20-18-17-19-22(23)25(28)29/h9-10,17-20H,2-8,11-16,21H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-(octadec-9-enoylamino)benzoic acid?
2-(octadec-9-enoylamino)benzoic acid has a molecular weight of 401.59 g/mol, XLogP of 7.36, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadec-9-enoylamino)benzoic acid is sourced from PubChem (CID 54292093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).