4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid

C18H23NO2 — CID 57403380

IUPAC4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid
SMILESCCC/C=C/C/C=C/C=C/CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H23NO2/c1-2-3-4-5-6-7-8-9-10-15-19-17-13-11-16(12-14-17)18(20)21/h4-5,7-14,19H,2-3,6,15H2,1H3,(H,20,21)/b5-4+,8-7+,10-9+
InChIKeyKRNYTZGIFCFUGQ-FAMOWBKMSA-N
MW285.39 g/mol
LogP4.66
Rot. Bonds9

About 4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid

4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid (PubChem CID 57403380) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid
PubChem CID57403380
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid
SMILESCCC/C=C/C/C=C/C=C/CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H23NO2/c1-2-3-4-5-6-7-8-9-10-15-19-17-13-11-16(12-14-17)18(20)21/h4-5,7-14,19H,2-3,6,15H2,1H3,(H,20,21)/b5-4+,8-7+,10-9+
InChIKeyKRNYTZGIFCFUGQ-FAMOWBKMSA-N
XLogP4.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid?
The IUPAC name of 4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid (CID 57403380) is 4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid is CCC/C=C/C/C=C/C=C/CNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid?
The InChIKey is KRNYTZGIFCFUGQ-FAMOWBKMSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-3-4-5-6-7-8-9-10-15-19-17-13-11-16(12-14-17)18(20)21/h4-5,7-14,19H,2-3,6,15H2,1H3,(H,20,21)/b5-4+,8-7+,10-9+.
What are the key properties of 4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid?
4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid has a molecular weight of 285.39 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E,4E,7E)-undeca-2,4,7-trienyl]amino]benzoic acid is sourced from PubChem (CID 57403380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).