(4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine

C13H21NO — CID 169115053

IUPAC(4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine
SMILESC=C/C(=C\C(=C)/C(C)=N/CC(C)C)OC
InChIInChI=1S/C13H21NO/c1-7-13(15-6)8-11(4)12(5)14-9-10(2)3/h7-8,10H,1,4,9H2,2-3,5-6H3/b13-8+,14-12+
InChIKeyPEZYOZBZKBDXQL-LMLHBTEYSA-N
MW207.32 g/mol
LogP3.38
Rot. Bonds6

About (4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine

(4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine (PubChem CID 169115053) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine.

Molecular Properties

Compound Name(4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine
PubChem CID169115053
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine
SMILESC=C/C(=C\C(=C)/C(C)=N/CC(C)C)OC
InChIInChI=1S/C13H21NO/c1-7-13(15-6)8-11(4)12(5)14-9-10(2)3/h7-8,10H,1,4,9H2,2-3,5-6H3/b13-8+,14-12+
InChIKeyPEZYOZBZKBDXQL-LMLHBTEYSA-N
XLogP3.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.38
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 (4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine?
The IUPAC name of (4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine (CID 169115053) is (4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine.
What is the SMILES notation for (4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine?
The canonical SMILES for (4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine is C=C/C(=C\C(=C)/C(C)=N/CC(C)C)OC.
What is the InChIKey of (4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine?
The InChIKey is PEZYOZBZKBDXQL-LMLHBTEYSA-N. The full InChI is InChI=1S/C13H21NO/c1-7-13(15-6)8-11(4)12(5)14-9-10(2)3/h7-8,10H,1,4,9H2,2-3,5-6H3/b13-8+,14-12+.
What are the key properties of (4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine?
(4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine has a molecular weight of 207.32 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine is sourced from PubChem (CID 169115053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).