2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid

C25H39NO3 — CID 70437869

IUPAC2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-18-19-24(27)23(21-22)25(28)29/h6-7,9-10,18-19,21,26-27H,2-5,8,11-17,20H2,1H3,(H,28,29)/b7-6-,10-9-
InChIKeyBXETYRVPOZNCAC-HZJYTTRNSA-N
MW401.59 g/mol
LogP7.32
Rot. Bonds17

About 2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid

2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid (PubChem CID 70437869) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid
PubChem CID70437869
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-18-19-24(27)23(21-22)25(28)29/h6-7,9-10,18-19,21,26-27H,2-5,8,11-17,20H2,1H3,(H,28,29)/b7-6-,10-9-
InChIKeyBXETYRVPOZNCAC-HZJYTTRNSA-N
XLogP7.32
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]benzoic acid
CID 70436521
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
CID 70563593
CID 70563593
disodium;hydride;4-(octadecylamino)phthalic acid
CID 173436472
4-(icosa-5,8,11,14-tetraenylamino)phenol
CID 66995755
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
1-[5-(butylamino)-2-hydroxyphenyl]ethanone
CID 53407143
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
2-(octadec-9-enylamino)benzoic acid
CID 54408716
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
4-(butylamino)-2-hydroxybenzoic acid;sulfuric acid
CID 68720617

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid (CID 70437869) is 2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid is CCCCC/C=C\C/C=C\CCCCCCCCNc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid?
The InChIKey is BXETYRVPOZNCAC-HZJYTTRNSA-N. The full InChI is InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-18-19-24(27)23(21-22)25(28)29/h6-7,9-10,18-19,21,26-27H,2-5,8,11-17,20H2,1H3,(H,28,29)/b7-6-,10-9-.
What are the key properties of 2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid?
2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid has a molecular weight of 401.59 g/mol, XLogP of 7.32, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid is sourced from PubChem (CID 70437869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).