(2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal

C11H17NO — CID 167149882

IUPAC(2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal
SMILES[H]/N=C(C(/C=O)=C\C(C)=C/C)\C(C)C
InChIInChI=1S/C11H17NO/c1-5-9(4)6-10(7-13)11(12)8(2)3/h5-8,12H,1-4H3/b9-5-,10-6-,12-11+
InChIKeyZSWQWBBEKOKOKE-DKPDUYJPSA-N
MW179.26 g/mol
LogP2.75
Rot. Bonds4

About (2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal

(2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal (PubChem CID 167149882) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal
PubChem CID167149882
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal
SMILES[H]/N=C(C(/C=O)=C\C(C)=C/C)\C(C)C
InChIInChI=1S/C11H17NO/c1-5-9(4)6-10(7-13)11(12)8(2)3/h5-8,12H,1-4H3/b9-5-,10-6-,12-11+
InChIKeyZSWQWBBEKOKOKE-DKPDUYJPSA-N
XLogP2.75
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.75
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

7-Imino-3-methylcyclohepta-1,5-diene-1-carbaldehyde
CID 91018660
(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
ethane;(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
CID 142806084
5-Imino-6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 142986425
(Z)-5-imino-9-methyl-2-propan-2-ylidenedec-3-enal
CID 146288765
(Z,2E)-2-ethylidene-5-imino-3-methylhex-3-enal
CID 146288826
5-Iminocyclohexa-1,3-diene-1,3-dicarbaldehyde
CID 176074838
(6Z,8Z)-8-ethanimidoyl-3-methyldeca-6,8-dien-5-one
CID 141769554
(2E,4E,5Z)-5-ethanimidoyl-2-ethyl-4-ethylidenehepta-2,5-dienal
CID 142806085
(2E)-2-ethylidene-5-methyl-3-methyliminohexanal
CID 144726212
(6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carbaldehyde
CID 145451637

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal?
The IUPAC name of (2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal (CID 167149882) is (2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal.
What is the SMILES notation for (2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal?
The canonical SMILES for (2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal is [H]/N=C(C(/C=O)=C\C(C)=C/C)\C(C)C.
What is the InChIKey of (2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal?
The InChIKey is ZSWQWBBEKOKOKE-DKPDUYJPSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-9(4)6-10(7-13)11(12)8(2)3/h5-8,12H,1-4H3/b9-5-,10-6-,12-11+.
What are the key properties of (2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal?
(2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal has a molecular weight of 179.26 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-methyl-2-(2-methylpropanimidoyl)hexa-2,4-dienal is sourced from PubChem (CID 167149882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).