(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal

C13H19NO — CID 142806085

IUPAC(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
SMILES[H]/N=C(C)/C(=C\C)C(/C=C(/C=O)CC)=C/C
InChIInChI=1S/C13H19NO/c1-5-11(9-15)8-12(6-2)13(7-3)10(4)14/h6-9,14H,5H2,1-4H3/b11-8+,12-6+,13-7+,14-10+
InChIKeyAQSWVMKKVMHJRT-RWRAYMMOSA-N
MW205.30 g/mol
LogP3.45
Rot. Bonds5

About (2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal

(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal (PubChem CID 142806085) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal.

Molecular Properties

Compound Name(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
PubChem CID142806085
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
SMILES[H]/N=C(C)/C(=C\C)C(/C=C(/C=O)CC)=C/C
InChIInChI=1S/C13H19NO/c1-5-11(9-15)8-12(6-2)13(7-3)10(4)14/h6-9,14H,5H2,1-4H3/b11-8+,12-6+,13-7+,14-10+
InChIKeyAQSWVMKKVMHJRT-RWRAYMMOSA-N
XLogP3.45
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal?
The IUPAC name of (2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal (CID 142806085) is (2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal.
What is the SMILES notation for (2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal?
The canonical SMILES for (2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal is [H]/N=C(C)/C(=C\C)C(/C=C(/C=O)CC)=C/C.
What is the InChIKey of (2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal?
The InChIKey is AQSWVMKKVMHJRT-RWRAYMMOSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-11(9-15)8-12(6-2)13(7-3)10(4)14/h6-9,14H,5H2,1-4H3/b11-8+,12-6+,13-7+,14-10+.
What are the key properties of (2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal?
(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal has a molecular weight of 205.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal is sourced from PubChem (CID 142806085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).