2-(octadec-9-enylamino)benzoic acid

C25H41NO2 — CID 54408716

IUPAC2-(octadec-9-enylamino)benzoic acid
SMILESCCCCCCCCC=CCCCCCCCCNc1ccccc1C(=O)O
InChIInChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-24-21-18-17-20-23(24)25(27)28/h9-10,17-18,20-21,26H,2-8,11-16,19,22H2,1H3,(H,27,28)
InChIKeyVSORUKBQFSGWRK-UHFFFAOYSA-N
MW387.61 g/mol
LogP7.83
Rot. Bonds18

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

2-(octadec-9-enylamino)benzoic acid (PubChem CID 54408716) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is 2-(octadec-9-enylamino)benzoic acid.

Molecular Properties

Compound Name2-(octadec-9-enylamino)benzoic acid
PubChem CID54408716
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Name2-(octadec-9-enylamino)benzoic acid
SMILESCCCCCCCCC=CCCCCCCCCNc1ccccc1C(=O)O
InChIInChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-24-21-18-17-20-23(24)25(27)28/h9-10,17-18,20-21,26H,2-8,11-16,19,22H2,1H3,(H,27,28)
InChIKeyVSORUKBQFSGWRK-UHFFFAOYSA-N
XLogP7.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 57.83
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-(tetradecylamino)benzoic acid
CID 15090293
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
2-methyl-3-(pentylamino)benzoic acid
CID 43737202
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
2-(hexacosanoylamino)benzoic acid
CID 123304158
decane;phthalic acid
CID 158763790
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid
CID 70437869
N-octadec-9-enylbenzamide
CID 54554566
2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
CID 25113731
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503

Frequently Asked Questions

What is the IUPAC name of 2-(octadec-9-enylamino)benzoic acid?
The IUPAC name of 2-(octadec-9-enylamino)benzoic acid (CID 54408716) is 2-(octadec-9-enylamino)benzoic acid.
What is the SMILES notation for 2-(octadec-9-enylamino)benzoic acid?
The canonical SMILES for 2-(octadec-9-enylamino)benzoic acid is CCCCCCCCC=CCCCCCCCCNc1ccccc1C(=O)O.
What is the InChIKey of 2-(octadec-9-enylamino)benzoic acid?
The InChIKey is VSORUKBQFSGWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-24-21-18-17-20-23(24)25(27)28/h9-10,17-18,20-21,26H,2-8,11-16,19,22H2,1H3,(H,27,28).
What are the key properties of 2-(octadec-9-enylamino)benzoic acid?
2-(octadec-9-enylamino)benzoic acid has a molecular weight of 387.61 g/mol, XLogP of 7.83, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadec-9-enylamino)benzoic acid is sourced from PubChem (CID 54408716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).