(4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine

C11H19NO — CID 123138802

IUPAC(4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine
SMILES[H]/N=C(\C)C/C=C(\C=C)OCC(C)C
InChIInChI=1S/C11H19NO/c1-5-11(7-6-10(4)12)13-8-9(2)3/h5,7,9,12H,1,6,8H2,2-4H3/b11-7+,12-10+
InChIKeyZNZUFPPQTVRSKK-CRALUGIISA-N
MW181.28 g/mol
LogP3.16
Rot. Bonds6

About (4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine

(4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine (PubChem CID 123138802) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine.

Molecular Properties

Compound Name(4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine
PubChem CID123138802
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine
SMILES[H]/N=C(\C)C/C=C(\C=C)OCC(C)C
InChIInChI=1S/C11H19NO/c1-5-11(7-6-10(4)12)13-8-9(2)3/h5,7,9,12H,1,6,8H2,2-4H3/b11-7+,12-10+
InChIKeyZNZUFPPQTVRSKK-CRALUGIISA-N
XLogP3.16
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 53.16
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 (4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine?
The IUPAC name of (4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine (CID 123138802) is (4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine.
What is the SMILES notation for (4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine?
The canonical SMILES for (4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine is [H]/N=C(\C)C/C=C(\C=C)OCC(C)C.
What is the InChIKey of (4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine?
The InChIKey is ZNZUFPPQTVRSKK-CRALUGIISA-N. The full InChI is InChI=1S/C11H19NO/c1-5-11(7-6-10(4)12)13-8-9(2)3/h5,7,9,12H,1,6,8H2,2-4H3/b11-7+,12-10+.
What are the key properties of (4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine?
(4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine has a molecular weight of 181.28 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2-methylpropoxy)hepta-4,6-dien-2-imine is sourced from PubChem (CID 123138802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).