(2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene

C17H31O3P — CID 10041343

IUPAC(2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCOP(=O)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC
InChIInChI=1S/C17H31O3P/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-21(18,19-5)20-6/h9,11,13H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKeyPWJYFWGHJGZRHH-IUBLYSDUSA-N
MW314.41 g/mol
LogP5.89
Rot. Bonds10

About (2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene

(2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene (PubChem CID 10041343) has the molecular formula C17H31O3P and a molecular weight of 314.41 g/mol. Its IUPAC name is (2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene.

Molecular Properties

Compound Name(2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene
PubChem CID10041343
Molecular FormulaC17H31O3P
Molecular Weight314.41 g/mol
Exact Mass314.20
IUPAC Name(2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCOP(=O)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC
InChIInChI=1S/C17H31O3P/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-21(18,19-5)20-6/h9,11,13H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKeyPWJYFWGHJGZRHH-IUBLYSDUSA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene?
The IUPAC name of (2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene (CID 10041343) is (2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene.
What is the SMILES notation for (2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene?
The canonical SMILES for (2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene is COP(=O)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC.
What is the InChIKey of (2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene?
The InChIKey is PWJYFWGHJGZRHH-IUBLYSDUSA-N. The full InChI is InChI=1S/C17H31O3P/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-21(18,19-5)20-6/h9,11,13H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+.
What are the key properties of (2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene?
(2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene has a molecular weight of 314.41 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,6,10-triene is sourced from PubChem (CID 10041343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).