4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid

C24H39NO2 — CID 20536479

IUPAC4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
SMILESCCCCCCCCCCC/C=C/CCCNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C24H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-23-18-17-22(24(26)27)20-21(23)2/h13-14,17-18,20,25H,3-12,15-16,19H2,1-2H3,(H,26,27)/b14-13+
InChIKeyLKQYZWYIKUWYAO-BUHFOSPRSA-N
MW373.58 g/mol
LogP7.36
Rot. Bonds16

About 4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid

4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid (PubChem CID 20536479) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is 4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
PubChem CID20536479
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
SMILESCCCCCCCCCCC/C=C/CCCNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C24H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-23-18-17-22(24(26)27)20-21(23)2/h13-14,17-18,20,25H,3-12,15-16,19H2,1-2H3,(H,26,27)/b14-13+
InChIKeyLKQYZWYIKUWYAO-BUHFOSPRSA-N
XLogP7.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
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

4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate
CID 54371760
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
4-(heptylamino)-3-methylbenzamide
CID 43706885
4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
3-hydroxy-4-(octylamino)benzoic acid
CID 22040304
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
4-(methylamino)-3-(pentylamino)benzoic acid
CID 18929721
4-(hex-5-ynylamino)-3-methylbenzoic acid
CID 106213810
3-ethylsulfonyl-4-(hexylamino)benzoic acid
CID 165109851
2-(octadec-9-enylamino)benzoic acid
CID 54408716

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid (CID 20536479) is 4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid is CCCCCCCCCCC/C=C/CCCNc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid?
The InChIKey is LKQYZWYIKUWYAO-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-23-18-17-22(24(26)27)20-21(23)2/h13-14,17-18,20,25H,3-12,15-16,19H2,1-2H3,(H,26,27)/b14-13+.
What are the key properties of 4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid?
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid has a molecular weight of 373.58 g/mol, XLogP of 7.36, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 20536479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).