(4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one

C9H11NO — CID 129215808

IUPAC(4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one
SMILES[H]/N=C/C=C(\C=C/C)C(=O)C=C
InChIInChI=1S/C9H11NO/c1-3-5-8(6-7-10)9(11)4-2/h3-7,10H,2H2,1H3/b5-3-,8-6+,10-7+
InChIKeyUXWAYQIEYZLIAH-IHRINHRHSA-N
MW149.19 g/mol
LogP1.89
Rot. Bonds4

About (4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one

(4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one (PubChem CID 129215808) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is (4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one.

Molecular Properties

Compound Name(4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one
PubChem CID129215808
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name(4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one
SMILES[H]/N=C/C=C(\C=C/C)C(=O)C=C
InChIInChI=1S/C9H11NO/c1-3-5-8(6-7-10)9(11)4-2/h3-7,10H,2H2,1H3/b5-3-,8-6+,10-7+
InChIKeyUXWAYQIEYZLIAH-IHRINHRHSA-N
XLogP1.89
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one?
The IUPAC name of (4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one (CID 129215808) is (4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one.
What is the SMILES notation for (4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one?
The canonical SMILES for (4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one is [H]/N=C/C=C(\C=C/C)C(=O)C=C.
What is the InChIKey of (4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one?
The InChIKey is UXWAYQIEYZLIAH-IHRINHRHSA-N. The full InChI is InChI=1S/C9H11NO/c1-3-5-8(6-7-10)9(11)4-2/h3-7,10H,2H2,1H3/b5-3-,8-6+,10-7+.
What are the key properties of (4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one?
(4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one has a molecular weight of 149.19 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-4-(2-iminoethylidene)hepta-1,5-dien-3-one is sourced from PubChem (CID 129215808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).