(4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one

C10H13NO — CID 123915265

IUPAC(4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one
SMILES[H]/N=C/CC(=O)C(/C=C\C=C)=C/C
InChIInChI=1S/C10H13NO/c1-3-5-6-9(4-2)10(12)7-8-11/h3-6,8,11H,1,7H2,2H3/b6-5-,9-4+,11-8+
InChIKeyKLXVTFALHOEJCG-PAIHXXFDSA-N
MW163.22 g/mol
LogP2.28
Rot. Bonds5

About (4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one

(4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one (PubChem CID 123915265) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one.

Molecular Properties

Compound Name(4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one
PubChem CID123915265
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one
SMILES[H]/N=C/CC(=O)C(/C=C\C=C)=C/C
InChIInChI=1S/C10H13NO/c1-3-5-6-9(4-2)10(12)7-8-11/h3-6,8,11H,1,7H2,2H3/b6-5-,9-4+,11-8+
InChIKeyKLXVTFALHOEJCG-PAIHXXFDSA-N
XLogP2.28
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.28
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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Related Compounds

2-Methanimidoylcyclohexa-2,4-dien-1-one
CID 20454087
(Z)-3-methylidene-6-methyliminohex-4-en-2-one
CID 88267081
(4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one
CID 89171237
(3E,5E,7E)-5,8-dichloro-1-imino-3-methylnona-3,5,7-trien-2-one
CID 89359215
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
3-Ethenyl-5-iminopent-3-en-2-one
CID 91370659
1-[2-(2-Methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone
CID 91414705
(4Z,6Z)-4-methanimidoylocta-4,6-dien-2-one
CID 117810351
(3E,5Z)-7-imino-5-methylhepta-3,5-dien-2-one
CID 118396571
(3E,5Z)-3-methanimidoylhepta-3,5-dien-2-one
CID 118491792
(3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one
CID 118500797
(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one
CID 118964214

Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one?
The IUPAC name of (4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one (CID 123915265) is (4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one.
What is the SMILES notation for (4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one?
The canonical SMILES for (4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one is [H]/N=C/CC(=O)C(/C=C\C=C)=C/C.
What is the InChIKey of (4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one?
The InChIKey is KLXVTFALHOEJCG-PAIHXXFDSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-5-6-9(4-2)10(12)7-8-11/h3-6,8,11H,1,7H2,2H3/b6-5-,9-4+,11-8+.
What are the key properties of (4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one?
(4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one has a molecular weight of 163.22 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-4-ethylidene-1-iminoocta-5,7-dien-3-one is sourced from PubChem (CID 123915265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).