(3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid

C9H13NO2 — CID 89035004

IUPAC(3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid
SMILESC=C/C(=C\C=C(/C)N)CC(=O)O
InChIInChI=1S/C9H13NO2/c1-3-8(6-9(11)12)5-4-7(2)10/h3-5H,1,6,10H2,2H3,(H,11,12)/b7-4+,8-5+
InChIKeyVWACSFZIJCKSEH-NSLJXJERSA-N
MW167.21 g/mol
LogP1.44
Rot. Bonds4

About (3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid

(3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid (PubChem CID 89035004) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid.

Molecular Properties

Compound Name(3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid
PubChem CID89035004
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid
SMILESC=C/C(=C\C=C(/C)N)CC(=O)O
InChIInChI=1S/C9H13NO2/c1-3-8(6-9(11)12)5-4-7(2)10/h3-5H,1,6,10H2,2H3,(H,11,12)/b7-4+,8-5+
InChIKeyVWACSFZIJCKSEH-NSLJXJERSA-N
XLogP1.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid?
The IUPAC name of (3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid (CID 89035004) is (3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid.
What is the SMILES notation for (3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid?
The canonical SMILES for (3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid is C=C/C(=C\C=C(/C)N)CC(=O)O.
What is the InChIKey of (3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid?
The InChIKey is VWACSFZIJCKSEH-NSLJXJERSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-8(6-9(11)12)5-4-7(2)10/h3-5H,1,6,10H2,2H3,(H,11,12)/b7-4+,8-5+.
What are the key properties of (3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid?
(3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-amino-3-ethenylhepta-3,5-dienoic acid is sourced from PubChem (CID 89035004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).