2-ethyliminohex-3-enal

C8H13NO — CID 91525888

IUPAC2-ethyliminohex-3-enal
SMILESCCC=C/C(C=O)=N\CC
InChIInChI=1S/C8H13NO/c1-3-5-6-8(7-10)9-4-2/h5-7H,3-4H2,1-2H3/b6-5?,9-8+
InChIKeyDHUWIOHQNNANTK-WVJVIZISSA-N
MW139.20 g/mol
LogP1.61
Rot. Bonds4

About 2-ethyliminohex-3-enal

2-ethyliminohex-3-enal (PubChem CID 91525888) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-ethyliminohex-3-enal.

Molecular Properties

Compound Name2-ethyliminohex-3-enal
PubChem CID91525888
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-ethyliminohex-3-enal
SMILESCCC=C/C(C=O)=N\CC
InChIInChI=1S/C8H13NO/c1-3-5-6-8(7-10)9-4-2/h5-7H,3-4H2,1-2H3/b6-5?,9-8+
InChIKeyDHUWIOHQNNANTK-WVJVIZISSA-N
XLogP1.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-enal
CID 147332248
2H-pyrrole-5-carbaldehyde
CID 20649083
3-(2,3-Dihydropyridin-6-yl)propanal
CID 21660505
4-Methyl-2-methyliminopent-3-enal
CID 87414246
2,3-Dihydropyridine-6-carbaldehyde
CID 89091504
(3Z)-2-ethenyliminohexa-3,5-dienal
CID 89248761
(Z)-2-methyliminopent-3-enal
CID 89534309
(Z)-4-methyliminopent-2-enal
CID 89878791
(Z)-5-propan-2-yliminopent-3-enal
CID 90771683
(Z)-5-ethyliminopent-3-enal
CID 90848161
6-Ethyliminohex-4-enal
CID 91202074
8-Propan-2-yliminoocta-3,5,6-trienal
CID 91282011

Frequently Asked Questions

What is the IUPAC name of 2-ethyliminohex-3-enal?
The IUPAC name of 2-ethyliminohex-3-enal (CID 91525888) is 2-ethyliminohex-3-enal.
What is the SMILES notation for 2-ethyliminohex-3-enal?
The canonical SMILES for 2-ethyliminohex-3-enal is CCC=C/C(C=O)=N\CC.
What is the InChIKey of 2-ethyliminohex-3-enal?
The InChIKey is DHUWIOHQNNANTK-WVJVIZISSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-5-6-8(7-10)9-4-2/h5-7H,3-4H2,1-2H3/b6-5?,9-8+.
What are the key properties of 2-ethyliminohex-3-enal?
2-ethyliminohex-3-enal has a molecular weight of 139.20 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyliminohex-3-enal is sourced from PubChem (CID 91525888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).