1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene

C19H31O3P — CID 85074235

IUPAC1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene
SMILESCCOP(=O)(C=C=C(C)C=CC=C(C)CCC=C(C)C)OCC
InChIInChI=1S/C19H31O3P/c1-7-21-23(20,22-8-2)16-15-19(6)14-10-13-18(5)12-9-11-17(3)4/h10-11,13-14,16H,7-9,12H2,1-6H3
InChIKeyXLQBENYOMNVVBB-UHFFFAOYSA-N
MW338.43 g/mol
LogP6.56
Rot. Bonds10

About 1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene

1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene (PubChem CID 85074235) has the molecular formula C19H31O3P and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene
PubChem CID85074235
Molecular FormulaC19H31O3P
Molecular Weight338.43 g/mol
Exact Mass338.20
IUPAC Name1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene
SMILESCCOP(=O)(C=C=C(C)C=CC=C(C)CCC=C(C)C)OCC
InChIInChI=1S/C19H31O3P/c1-7-21-23(20,22-8-2)16-15-19(6)14-10-13-18(5)12-9-11-17(3)4/h10-11,13-14,16H,7-9,12H2,1-6H3
InChIKeyXLQBENYOMNVVBB-UHFFFAOYSA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 56.56
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 1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene?
The IUPAC name of 1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene (CID 85074235) is 1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene.
What is the SMILES notation for 1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene?
The canonical SMILES for 1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene is CCOP(=O)(C=C=C(C)C=CC=C(C)CCC=C(C)C)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene?
The InChIKey is XLQBENYOMNVVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31O3P/c1-7-21-23(20,22-8-2)16-15-19(6)14-10-13-18(5)12-9-11-17(3)4/h10-11,13-14,16H,7-9,12H2,1-6H3.
What are the key properties of 1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene?
1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene has a molecular weight of 338.43 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene is sourced from PubChem (CID 85074235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).