(E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine

C20H37NO — CID 138650640

IUPAC(E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine
SMILESC/C(=C\CC(C)C)CC/C=C(\C)CC/C(C)=N/OC(C)(C)C
InChIInChI=1S/C20H37NO/c1-16(2)12-13-17(3)10-9-11-18(4)14-15-19(5)21-22-20(6,7)8/h11,13,16H,9-10,12,14-15H2,1-8H3/b17-13+,18-11+,21-19+
InChIKeySDMCGIZOQYCEEJ-MKZFFOBQSA-N
MW307.52 g/mol
LogP6.68
Rot. Bonds9

About (E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine

(E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine (PubChem CID 138650640) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is (E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine.

Molecular Properties

Compound Name(E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine
PubChem CID138650640
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name(E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine
SMILESC/C(=C\CC(C)C)CC/C=C(\C)CC/C(C)=N/OC(C)(C)C
InChIInChI=1S/C20H37NO/c1-16(2)12-13-17(3)10-9-11-18(4)14-15-19(5)21-22-20(6,7)8/h11,13,16H,9-10,12,14-15H2,1-8H3/b17-13+,18-11+,21-19+
InChIKeySDMCGIZOQYCEEJ-MKZFFOBQSA-N
XLogP6.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine?
The IUPAC name of (E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine (CID 138650640) is (E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine.
What is the SMILES notation for (E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine?
The canonical SMILES for (E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine is C/C(=C\CC(C)C)CC/C=C(\C)CC/C(C)=N/OC(C)(C)C.
What is the InChIKey of (E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine?
The InChIKey is SDMCGIZOQYCEEJ-MKZFFOBQSA-N. The full InChI is InChI=1S/C20H37NO/c1-16(2)12-13-17(3)10-9-11-18(4)14-15-19(5)21-22-20(6,7)8/h11,13,16H,9-10,12,14-15H2,1-8H3/b17-13+,18-11+,21-19+.
What are the key properties of (E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine?
(E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine has a molecular weight of 307.52 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5E,9E)-5,9,12-trimethyl-N-[(2-methylpropan-2-yl)oxy]trideca-5,9-dien-2-imine is sourced from PubChem (CID 138650640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).