4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid

C17H23NO2 — CID 70593876

IUPAC4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2C/C=C/CCCCCC2)cc1
InChIInChI=1S/C17H23NO2/c19-17(20)14-10-12-16(13-11-14)18-15-8-6-4-2-1-3-5-7-9-15/h4,6,10-13,15,18H,1-3,5,7-9H2,(H,19,20)/b6-4+
InChIKeyRNSUJNUMDSHNMR-GQCTYLIASA-N
MW273.38 g/mol
LogP4.47
Rot. Bonds3

About 4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid

4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid (PubChem CID 70593876) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid
PubChem CID70593876
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2C/C=C/CCCCCC2)cc1
InChIInChI=1S/C17H23NO2/c19-17(20)14-10-12-16(13-11-14)18-15-8-6-4-2-1-3-5-7-9-15/h4,6,10-13,15,18H,1-3,5,7-9H2,(H,19,20)/b6-4+
InChIKeyRNSUJNUMDSHNMR-GQCTYLIASA-N
XLogP4.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid?
The IUPAC name of 4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid (CID 70593876) is 4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid is O=C(O)c1ccc(NC2C/C=C/CCCCCC2)cc1.
What is the InChIKey of 4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid?
The InChIKey is RNSUJNUMDSHNMR-GQCTYLIASA-N. The full InChI is InChI=1S/C17H23NO2/c19-17(20)14-10-12-16(13-11-14)18-15-8-6-4-2-1-3-5-7-9-15/h4,6,10-13,15,18H,1-3,5,7-9H2,(H,19,20)/b6-4+.
What are the key properties of 4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid?
4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid has a molecular weight of 273.38 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E)-cyclodec-3-en-1-yl]amino]benzoic acid is sourced from PubChem (CID 70593876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).