diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate

C19H33O4P — CID 89251134

IUPACdiethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate
SMILESCCOP(=O)(OC=CC(C)C=CC=C(C)CCC=C(C)C)OCC
InChIInChI=1S/C19H33O4P/c1-7-21-24(20,22-8-2)23-16-15-19(6)14-10-13-18(5)12-9-11-17(3)4/h10-11,13-16,19H,7-9,12H2,1-6H3
InChIKeyLWEGWKVXLFFOBP-UHFFFAOYSA-N
MW356.44 g/mol
LogP6.58
Rot. Bonds12

About diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate

diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate (PubChem CID 89251134) has the molecular formula C19H33O4P and a molecular weight of 356.44 g/mol. Its IUPAC name is diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate.

Molecular Properties

Compound Namediethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate
PubChem CID89251134
Molecular FormulaC19H33O4P
Molecular Weight356.44 g/mol
Exact Mass356.21
IUPAC Namediethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate
SMILESCCOP(=O)(OC=CC(C)C=CC=C(C)CCC=C(C)C)OCC
InChIInChI=1S/C19H33O4P/c1-7-21-24(20,22-8-2)23-16-15-19(6)14-10-13-18(5)12-9-11-17(3)4/h10-11,13-16,19H,7-9,12H2,1-6H3
InChIKeyLWEGWKVXLFFOBP-UHFFFAOYSA-N
XLogP6.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.44
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate?
The IUPAC name of diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate (CID 89251134) is diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate.
What is the SMILES notation for diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate?
The canonical SMILES for diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate is CCOP(=O)(OC=CC(C)C=CC=C(C)CCC=C(C)C)OCC.
What is the InChIKey of diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate?
The InChIKey is LWEGWKVXLFFOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O4P/c1-7-21-24(20,22-8-2)23-16-15-19(6)14-10-13-18(5)12-9-11-17(3)4/h10-11,13-16,19H,7-9,12H2,1-6H3.
What are the key properties of diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate?
diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate has a molecular weight of 356.44 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,7,11-trimethyldodeca-1,4,6,10-tetraenyl phosphate is sourced from PubChem (CID 89251134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).