(3E,5E)-3-methoxyhepta-3,5-dien-1-imine

C8H13NO — CID 134593922

IUPAC(3E,5E)-3-methoxyhepta-3,5-dien-1-imine
SMILES[H]/N=C/C/C(=C\C=C\C)OC
InChIInChI=1S/C8H13NO/c1-3-4-5-8(10-2)6-7-9/h3-5,7,9H,6H2,1-2H3/b4-3+,8-5+,9-7+
InChIKeyKCUILARIJRASJL-HEWVVRRZSA-N
MW139.20 g/mol
LogP2.13
Rot. Bonds4

About (3E,5E)-3-methoxyhepta-3,5-dien-1-imine

(3E,5E)-3-methoxyhepta-3,5-dien-1-imine (PubChem CID 134593922) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3E,5E)-3-methoxyhepta-3,5-dien-1-imine.

Molecular Properties

Compound Name(3E,5E)-3-methoxyhepta-3,5-dien-1-imine
PubChem CID134593922
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3E,5E)-3-methoxyhepta-3,5-dien-1-imine
SMILES[H]/N=C/C/C(=C\C=C\C)OC
InChIInChI=1S/C8H13NO/c1-3-4-5-8(10-2)6-7-9/h3-5,7,9H,6H2,1-2H3/b4-3+,8-5+,9-7+
InChIKeyKCUILARIJRASJL-HEWVVRRZSA-N
XLogP2.13
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 52.13
H-Bond Donors ≤ 51
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 (3E,5E)-3-methoxyhepta-3,5-dien-1-imine?
The IUPAC name of (3E,5E)-3-methoxyhepta-3,5-dien-1-imine (CID 134593922) is (3E,5E)-3-methoxyhepta-3,5-dien-1-imine.
What is the SMILES notation for (3E,5E)-3-methoxyhepta-3,5-dien-1-imine?
The canonical SMILES for (3E,5E)-3-methoxyhepta-3,5-dien-1-imine is [H]/N=C/C/C(=C\C=C\C)OC.
What is the InChIKey of (3E,5E)-3-methoxyhepta-3,5-dien-1-imine?
The InChIKey is KCUILARIJRASJL-HEWVVRRZSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-4-5-8(10-2)6-7-9/h3-5,7,9H,6H2,1-2H3/b4-3+,8-5+,9-7+.
What are the key properties of (3E,5E)-3-methoxyhepta-3,5-dien-1-imine?
(3E,5E)-3-methoxyhepta-3,5-dien-1-imine has a molecular weight of 139.20 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-methoxyhepta-3,5-dien-1-imine is sourced from PubChem (CID 134593922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).