(3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one

C10H13NO — CID 134388135

IUPAC(3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one
SMILES[H]/N=C(C=C)/C=C\C(=C/C)C(C)=O
InChIInChI=1S/C10H13NO/c1-4-9(8(3)12)6-7-10(11)5-2/h4-7,11H,2H2,1,3H3/b7-6-,9-4+,11-10+
InChIKeyATEODRDBYMNIIQ-KVYQPJASSA-N
MW163.22 g/mol
LogP2.28
Rot. Bonds4

About (3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one

(3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one (PubChem CID 134388135) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one.

Molecular Properties

Compound Name(3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one
PubChem CID134388135
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one
SMILES[H]/N=C(C=C)/C=C\C(=C/C)C(C)=O
InChIInChI=1S/C10H13NO/c1-4-9(8(3)12)6-7-10(11)5-2/h4-7,11H,2H2,1,3H3/b7-6-,9-4+,11-10+
InChIKeyATEODRDBYMNIIQ-KVYQPJASSA-N
XLogP2.28
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one?
The IUPAC name of (3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one (CID 134388135) is (3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one.
What is the SMILES notation for (3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one?
The canonical SMILES for (3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one is [H]/N=C(C=C)/C=C\C(=C/C)C(C)=O.
What is the InChIKey of (3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one?
The InChIKey is ATEODRDBYMNIIQ-KVYQPJASSA-N. The full InChI is InChI=1S/C10H13NO/c1-4-9(8(3)12)6-7-10(11)5-2/h4-7,11H,2H2,1,3H3/b7-6-,9-4+,11-10+.
What are the key properties of (3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one?
(3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one has a molecular weight of 163.22 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-ethylidene-6-iminoocta-4,7-dien-2-one is sourced from PubChem (CID 134388135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).