(E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine

C13H21NO — CID 145101994

IUPAC(E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine
SMILESC=C/C(C)=C(C)/C=C(C)/C(C)=N/OCC
InChIInChI=1S/C13H21NO/c1-7-10(3)11(4)9-12(5)13(6)14-15-8-2/h7,9H,1,8H2,2-6H3/b11-10+,12-9+,14-13+
InChIKeyXGMPEWRFVCOPAN-PWBYGGJDSA-N
MW207.32 g/mol
LogP3.87
Rot. Bonds5

About (E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine

(E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine (PubChem CID 145101994) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine.

Molecular Properties

Compound Name(E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine
PubChem CID145101994
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine
SMILESC=C/C(C)=C(C)/C=C(C)/C(C)=N/OCC
InChIInChI=1S/C13H21NO/c1-7-10(3)11(4)9-12(5)13(6)14-15-8-2/h7,9H,1,8H2,2-6H3/b11-10+,12-9+,14-13+
InChIKeyXGMPEWRFVCOPAN-PWBYGGJDSA-N
XLogP3.87
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine?
The IUPAC name of (E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine (CID 145101994) is (E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine.
What is the SMILES notation for (E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine?
The canonical SMILES for (E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine is C=C/C(C)=C(C)/C=C(C)/C(C)=N/OCC.
What is the InChIKey of (E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine?
The InChIKey is XGMPEWRFVCOPAN-PWBYGGJDSA-N. The full InChI is InChI=1S/C13H21NO/c1-7-10(3)11(4)9-12(5)13(6)14-15-8-2/h7,9H,1,8H2,2-6H3/b11-10+,12-9+,14-13+.
What are the key properties of (E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine?
(E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine has a molecular weight of 207.32 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E,5E)-N-ethoxy-3,5,6-trimethylocta-3,5,7-trien-2-imine is sourced from PubChem (CID 145101994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).