(2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal

C9H11NO2 — CID 143956499

IUPAC(2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal
SMILESC/C=C\C=C(C=O)/N=C/C(C)=O
InChIInChI=1S/C9H11NO2/c1-3-4-5-9(7-11)10-6-8(2)12/h3-7H,1-2H3/b4-3-,9-5-,10-6+
InChIKeyIYQODZMIFXUYNH-JECLKBBZSA-N
MW165.19 g/mol
LogP1.31
Rot. Bonds4

About (2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal

(2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal (PubChem CID 143956499) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal.

Molecular Properties

Compound Name(2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal
PubChem CID143956499
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal
SMILESC/C=C\C=C(C=O)/N=C/C(C)=O
InChIInChI=1S/C9H11NO2/c1-3-4-5-9(7-11)10-6-8(2)12/h3-7H,1-2H3/b4-3-,9-5-,10-6+
InChIKeyIYQODZMIFXUYNH-JECLKBBZSA-N
XLogP1.31
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal?
The IUPAC name of (2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal (CID 143956499) is (2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal.
What is the SMILES notation for (2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal?
The canonical SMILES for (2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal is C/C=C\C=C(C=O)/N=C/C(C)=O.
What is the InChIKey of (2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal?
The InChIKey is IYQODZMIFXUYNH-JECLKBBZSA-N. The full InChI is InChI=1S/C9H11NO2/c1-3-4-5-9(7-11)10-6-8(2)12/h3-7H,1-2H3/b4-3-,9-5-,10-6+.
What are the key properties of (2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal?
(2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal has a molecular weight of 165.19 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(2-oxopropylideneamino)hexa-2,4-dienal is sourced from PubChem (CID 143956499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).