2-hydroxy-4-(undec-10-enylamino)benzoic acid

C18H27NO3 — CID 20536500

IUPAC2-hydroxy-4-(undec-10-enylamino)benzoic acid
SMILESC=CCCCCCCCCCNc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-9-10-13-19-15-11-12-16(18(21)22)17(20)14-15/h2,11-12,14,19-20H,1,3-10,13H2,(H,21,22)
InChIKeyPSCBKPHVKNSEDT-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.81
Rot. Bonds12

About 2-hydroxy-4-(undec-10-enylamino)benzoic acid

2-hydroxy-4-(undec-10-enylamino)benzoic acid (PubChem CID 20536500) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-hydroxy-4-(undec-10-enylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(undec-10-enylamino)benzoic acid
PubChem CID20536500
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-hydroxy-4-(undec-10-enylamino)benzoic acid
SMILESC=CCCCCCCCCCNc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-9-10-13-19-15-11-12-16(18(21)22)17(20)14-15/h2,11-12,14,19-20H,1,3-10,13H2,(H,21,22)
InChIKeyPSCBKPHVKNSEDT-UHFFFAOYSA-N
XLogP4.81
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(undec-10-enylamino)benzoic acid?
The IUPAC name of 2-hydroxy-4-(undec-10-enylamino)benzoic acid (CID 20536500) is 2-hydroxy-4-(undec-10-enylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-(undec-10-enylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-4-(undec-10-enylamino)benzoic acid is C=CCCCCCCCCCNc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-(undec-10-enylamino)benzoic acid?
The InChIKey is PSCBKPHVKNSEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-9-10-13-19-15-11-12-16(18(21)22)17(20)14-15/h2,11-12,14,19-20H,1,3-10,13H2,(H,21,22).
What are the key properties of 2-hydroxy-4-(undec-10-enylamino)benzoic acid?
2-hydroxy-4-(undec-10-enylamino)benzoic acid has a molecular weight of 305.42 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(undec-10-enylamino)benzoic acid is sourced from PubChem (CID 20536500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).