(2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid

C9H13NO2 — CID 166647606

IUPAC(2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid
SMILESC=C/C(=C\C=C(\C)NC)C(=O)O
InChIInChI=1S/C9H13NO2/c1-4-8(9(11)12)6-5-7(2)10-3/h4-6,10H,1H2,2-3H3,(H,11,12)/b7-5-,8-6+
InChIKeyDRODSWRTJJIOKE-CGXWXWIYSA-N
MW167.21 g/mol
LogP1.31
Rot. Bonds4

About (2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid

(2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid (PubChem CID 166647606) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid
PubChem CID166647606
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid
SMILESC=C/C(=C\C=C(\C)NC)C(=O)O
InChIInChI=1S/C9H13NO2/c1-4-8(9(11)12)6-5-7(2)10-3/h4-6,10H,1H2,2-3H3,(H,11,12)/b7-5-,8-6+
InChIKeyDRODSWRTJJIOKE-CGXWXWIYSA-N
XLogP1.31
TPSA49.33 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 ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid (CID 166647606) is (2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid is C=C/C(=C\C=C(\C)NC)C(=O)O.
What is the InChIKey of (2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid?
The InChIKey is DRODSWRTJJIOKE-CGXWXWIYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-8(9(11)12)6-5-7(2)10-3/h4-6,10H,1H2,2-3H3,(H,11,12)/b7-5-,8-6+.
What are the key properties of (2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid?
(2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid is sourced from PubChem (CID 166647606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).