2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid

C15H19NO3 — CID 147690640

IUPAC2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid
SMILESC/C=C(O)\C=C/CCc1ccc(NC)cc1C(=O)O
InChIInChI=1S/C15H19NO3/c1-3-13(17)7-5-4-6-11-8-9-12(16-2)10-14(11)15(18)19/h3,5,7-10,16-17H,4,6H2,1-2H3,(H,18,19)/b7-5-,13-3+
InChIKeyGQXHLZMCSRHONK-WGZXOECTSA-N
MW261.32 g/mol
LogP3.38
Rot. Bonds6

About 2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid

2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid (PubChem CID 147690640) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid.

Molecular Properties

Compound Name2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid
PubChem CID147690640
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid
SMILESC/C=C(O)\C=C/CCc1ccc(NC)cc1C(=O)O
InChIInChI=1S/C15H19NO3/c1-3-13(17)7-5-4-6-11-8-9-12(16-2)10-14(11)15(18)19/h3,5,7-10,16-17H,4,6H2,1-2H3,(H,18,19)/b7-5-,13-3+
InChIKeyGQXHLZMCSRHONK-WGZXOECTSA-N
XLogP3.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid?
The IUPAC name of 2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid (CID 147690640) is 2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid.
What is the SMILES notation for 2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid?
The canonical SMILES for 2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid is C/C=C(O)\C=C/CCc1ccc(NC)cc1C(=O)O.
What is the InChIKey of 2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid?
The InChIKey is GQXHLZMCSRHONK-WGZXOECTSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-13(17)7-5-4-6-11-8-9-12(16-2)10-14(11)15(18)19/h3,5,7-10,16-17H,4,6H2,1-2H3,(H,18,19)/b7-5-,13-3+.
What are the key properties of 2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid?
2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid has a molecular weight of 261.32 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5E)-5-hydroxyhepta-3,5-dienyl]-5-(methylamino)benzoic acid is sourced from PubChem (CID 147690640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).