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

C19H37NO — CID 142806084

IUPACethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
SMILESCC.CC.CC.[H]/N=C(C)/C(=C\C)C(/C=C(/C=O)CC)=C/C
InChIInChI=1S/C13H19NO.3C2H6/c1-5-11(9-15)8-12(6-2)13(7-3)10(4)14;3*1-2/h6-9,14H,5H2,1-4H3;3*1-2H3/b11-8+,12-6+,13-7+,14-10+;;;
InChIKeyZHCYKQHJOHJEIO-LGODLQFKSA-N
MW295.51 g/mol
LogP6.53
Rot. Bonds5

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

ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal (PubChem CID 142806084) has the molecular formula C19H37NO and a molecular weight of 295.51 g/mol. Its IUPAC name is ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal.

Molecular Properties

Compound Nameethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
PubChem CID142806084
Molecular FormulaC19H37NO
Molecular Weight295.51 g/mol
Exact Mass295.29
IUPAC Nameethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
SMILESCC.CC.CC.[H]/N=C(C)/C(=C\C)C(/C=C(/C=O)CC)=C/C
InChIInChI=1S/C13H19NO.3C2H6/c1-5-11(9-15)8-12(6-2)13(7-3)10(4)14;3*1-2/h6-9,14H,5H2,1-4H3;3*1-2H3/b11-8+,12-6+,13-7+,14-10+;;;
InChIKeyZHCYKQHJOHJEIO-LGODLQFKSA-N
XLogP6.53
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.51
LogP ≤ 56.53
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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Related Compounds

(2E,4E)-2-ethanimidoyl-4-fluorohexa-2,4-dienal
CID 168203233
(E)-2-ethanimidoylbut-2-enal
CID 91129706
(3Z)-7-ethanimidoyl-8-methyl-2,5,6-trimethylidenenona-3,7-dienal
CID 123708822
5-Imino-6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 142986425
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,2E)-2-ethylidene-5-imino-3-methylhex-3-enal
CID 146288826
(2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal
CID 167149882
5-Iminocyclohexa-1,3-diene-1,3-dicarbaldehyde
CID 176074838
(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
CID 142806085
(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal
CID 144947772
(6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carbaldehyde
CID 145451637

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal?
The IUPAC name of ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal (CID 142806084) is ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal.
What is the SMILES notation for ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal?
The canonical SMILES for ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal is CC.CC.CC.[H]/N=C(C)/C(=C\C)C(/C=C(/C=O)CC)=C/C.
What is the InChIKey of ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal?
The InChIKey is ZHCYKQHJOHJEIO-LGODLQFKSA-N. The full InChI is InChI=1S/C13H19NO.3C2H6/c1-5-11(9-15)8-12(6-2)13(7-3)10(4)14;3*1-2/h6-9,14H,5H2,1-4H3;3*1-2H3/b11-8+,12-6+,13-7+,14-10+;;;.
What are the key properties of ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal?
ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal has a molecular weight of 295.51 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal is sourced from PubChem (CID 142806084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).