N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine

C9H15NO — CID 166782867

IUPACN-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine
SMILESC=C(/N=C/C)/C(=C\CC)OC
InChIInChI=1S/C9H15NO/c1-5-7-9(11-4)8(3)10-6-2/h6-7H,3,5H2,1-2,4H3/b9-7+,10-6+
InChIKeyLBWGQTAHLZRIJX-IDXDHNASSA-N
MW153.22 g/mol
LogP2.53
Rot. Bonds4

About N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine

N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine (PubChem CID 166782867) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine.

Molecular Properties

Compound NameN-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine
PubChem CID166782867
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC NameN-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine
SMILESC=C(/N=C/C)/C(=C\CC)OC
InChIInChI=1S/C9H15NO/c1-5-7-9(11-4)8(3)10-6-2/h6-7H,3,5H2,1-2,4H3/b9-7+,10-6+
InChIKeyLBWGQTAHLZRIJX-IDXDHNASSA-N
XLogP2.53
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine?
The IUPAC name of N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine (CID 166782867) is N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine.
What is the SMILES notation for N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine?
The canonical SMILES for N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine is C=C(/N=C/C)/C(=C\CC)OC.
What is the InChIKey of N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine?
The InChIKey is LBWGQTAHLZRIJX-IDXDHNASSA-N. The full InChI is InChI=1S/C9H15NO/c1-5-7-9(11-4)8(3)10-6-2/h6-7H,3,5H2,1-2,4H3/b9-7+,10-6+.
What are the key properties of N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine?
N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine has a molecular weight of 153.22 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]ethanimine is sourced from PubChem (CID 166782867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).