(E)-4-methyliminohex-2-enal

C7H11NO — CID 123369901

IUPAC(E)-4-methyliminohex-2-enal
SMILESCCC(/C=C/C=O)=N\C
InChIInChI=1S/C7H11NO/c1-3-7(8-2)5-4-6-9/h4-6H,3H2,1-2H3/b5-4+,8-7+
InChIKeyBKNFJDOGPDAONB-AOSYACOCSA-N
MW125.17 g/mol
LogP1.22
Rot. Bonds3

About (E)-4-methyliminohex-2-enal

(E)-4-methyliminohex-2-enal (PubChem CID 123369901) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (E)-4-methyliminohex-2-enal.

Molecular Properties

Compound Name(E)-4-methyliminohex-2-enal
PubChem CID123369901
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(E)-4-methyliminohex-2-enal
SMILESCCC(/C=C/C=O)=N\C
InChIInChI=1S/C7H11NO/c1-3-7(8-2)5-4-6-9/h4-6H,3H2,1-2H3/b5-4+,8-7+
InChIKeyBKNFJDOGPDAONB-AOSYACOCSA-N
XLogP1.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.22
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-diazohex-2-enal
CID 137278439
methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium
CID 58915953
(Z)-2-methyliminopent-3-enal
CID 89534309
(Z)-4-methyliminopent-2-enal
CID 89878791
3-(4-Ethyliminocyclohexa-1,5-dien-1-yl)prop-2-enal
CID 91243948
(Z)-2-methyliminohex-3-enal
CID 143097523
(E)-4-methyliminopent-2-enal
CID 58915954
(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal
CID 142620628
(2E,3E)-4-(2,3-dihydropyridin-6-yl)-2-ethylidenehexa-3,5-dienal
CID 144620729
(Z)-2-ethyliminopent-3-enal
CID 145660114
(E)-2-methyl-4-methyliminopent-2-enal
CID 148400756
(E,4E)-4-hydroxyiminohex-2-enal
CID 177618592

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyliminohex-2-enal?
The IUPAC name of (E)-4-methyliminohex-2-enal (CID 123369901) is (E)-4-methyliminohex-2-enal.
What is the SMILES notation for (E)-4-methyliminohex-2-enal?
The canonical SMILES for (E)-4-methyliminohex-2-enal is CCC(/C=C/C=O)=N\C.
What is the InChIKey of (E)-4-methyliminohex-2-enal?
The InChIKey is BKNFJDOGPDAONB-AOSYACOCSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-7(8-2)5-4-6-9/h4-6H,3H2,1-2H3/b5-4+,8-7+.
What are the key properties of (E)-4-methyliminohex-2-enal?
(E)-4-methyliminohex-2-enal has a molecular weight of 125.17 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyliminohex-2-enal is sourced from PubChem (CID 123369901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).