(1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene

C18H31O3P — CID 89399061

IUPAC(1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene
SMILESC/C=C\CC/C(C)=C/C/C=C(C)/C=C/P(=O)(OCC)OCC
InChIInChI=1S/C18H31O3P/c1-6-9-10-12-17(4)13-11-14-18(5)15-16-22(19,20-7-2)21-8-3/h6,9,13-16H,7-8,10-12H2,1-5H3/b9-6-,16-15+,17-13+,18-14+
InChIKeyINRSJLWJTAGODH-ORQMURTASA-N
MW326.42 g/mol
LogP6.41
Rot. Bonds11

About (1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene

(1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene (PubChem CID 89399061) has the molecular formula C18H31O3P and a molecular weight of 326.42 g/mol. Its IUPAC name is (1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene.

Molecular Properties

Compound Name(1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene
PubChem CID89399061
Molecular FormulaC18H31O3P
Molecular Weight326.42 g/mol
Exact Mass326.20
IUPAC Name(1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene
SMILESC/C=C\CC/C(C)=C/C/C=C(C)/C=C/P(=O)(OCC)OCC
InChIInChI=1S/C18H31O3P/c1-6-9-10-12-17(4)13-11-14-18(5)15-16-22(19,20-7-2)21-8-3/h6,9,13-16H,7-8,10-12H2,1-5H3/b9-6-,16-15+,17-13+,18-14+
InChIKeyINRSJLWJTAGODH-ORQMURTASA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 56.41
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene?
The IUPAC name of (1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene (CID 89399061) is (1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene.
What is the SMILES notation for (1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene?
The canonical SMILES for (1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene is C/C=C\CC/C(C)=C/C/C=C(C)/C=C/P(=O)(OCC)OCC.
What is the InChIKey of (1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene?
The InChIKey is INRSJLWJTAGODH-ORQMURTASA-N. The full InChI is InChI=1S/C18H31O3P/c1-6-9-10-12-17(4)13-11-14-18(5)15-16-22(19,20-7-2)21-8-3/h6,9,13-16H,7-8,10-12H2,1-5H3/b9-6-,16-15+,17-13+,18-14+.
What are the key properties of (1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene?
(1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene has a molecular weight of 326.42 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,6E,10Z)-1-diethoxyphosphoryl-3,7-dimethyldodeca-1,3,6,10-tetraene is sourced from PubChem (CID 89399061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).