(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal

C13H17NO — CID 144947772

IUPAC(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal
SMILES[H]N=C(/C=C\C)/C(C=C)=C/C=C(\C)CC=O
InChIInChI=1S/C13H17NO/c1-4-6-13(14)12(5-2)8-7-11(3)9-10-15/h4-8,10,14H,2,9H2,1,3H3/b6-4-,11-7+,12-8+,14-13+
InChIKeyMQNZKJHHLHQWGA-GLPPIJBQSA-N
MW203.28 g/mol
LogP3.23
Rot. Bonds6

About (3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal

(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal (PubChem CID 144947772) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal.

Molecular Properties

Compound Name(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal
PubChem CID144947772
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal
SMILES[H]N=C(/C=C\C)/C(C=C)=C/C=C(\C)CC=O
InChIInChI=1S/C13H17NO/c1-4-6-13(14)12(5-2)8-7-11(3)9-10-15/h4-8,10,14H,2,9H2,1,3H3/b6-4-,11-7+,12-8+,14-13+
InChIKeyMQNZKJHHLHQWGA-GLPPIJBQSA-N
XLogP3.23
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.23
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-ethanimidoyl-4-fluorohexa-2,4-dienal
CID 168203233
(3Z)-7-ethanimidoyl-8-methyl-2,5,6-trimethylidenenona-3,7-dienal
CID 123708822
2-[(1E)-1-(6-iminocyclohexa-2,4-dien-1-ylidene)ethyl]pentanal
CID 132135252
(Z)-5-imino-2-methylidenehex-3-enal
CID 142197495
ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
CID 142806084
(4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane
CID 144533575
ethane;(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal
CID 144947771
(Z)-5-imino-4-methyl-2-propan-2-ylidenehex-3-enal
CID 146288742
(Z)-5-imino-2-propan-2-ylidenehex-3-enal
CID 146288744
(Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal
CID 146288826
(3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal
CID 163692159
2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde
CID 163729299

Frequently Asked Questions

What is the IUPAC name of (3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal?
The IUPAC name of (3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal (CID 144947772) is (3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal.
What is the SMILES notation for (3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal?
The canonical SMILES for (3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal is [H]N=C(/C=C\C)/C(C=C)=C/C=C(\C)CC=O.
What is the InChIKey of (3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal?
The InChIKey is MQNZKJHHLHQWGA-GLPPIJBQSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-6-13(14)12(5-2)8-7-11(3)9-10-15/h4-8,10,14H,2,9H2,1,3H3/b6-4-,11-7+,12-8+,14-13+.
What are the key properties of (3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal?
(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal has a molecular weight of 203.28 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal is sourced from PubChem (CID 144947772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).