(6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene

C29H54O6P2 — CID 11606513

IUPAC(6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene
SMILESCCOP(=O)(OCC)C(CC=C(C)C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C29H54O6P2/c1-11-32-36(30,33-12-2)29(23-21-26(7)8,37(31,34-13-3)35-14-4)24-22-28(10)20-16-19-27(9)18-15-17-25(5)6/h17,19,21-22H,11-16,18,20,23-24H2,1-10H3/b27-19+,28-22+
InChIKeySPUHSTYLWGORMV-XQTTYNNVSA-N
MW560.69 g/mol
LogP10.38
Rot. Bonds20

About (6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene

(6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene (PubChem CID 11606513) has the molecular formula C29H54O6P2 and a molecular weight of 560.69 g/mol. Its IUPAC name is (6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene.

Molecular Properties

Compound Name(6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene
PubChem CID11606513
Molecular FormulaC29H54O6P2
Molecular Weight560.69 g/mol
Exact Mass560.34
IUPAC Name(6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene
SMILESCCOP(=O)(OCC)C(CC=C(C)C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C29H54O6P2/c1-11-32-36(30,33-12-2)29(23-21-26(7)8,37(31,34-13-3)35-14-4)24-22-28(10)20-16-19-27(9)18-15-17-25(5)6/h17,19,21-22H,11-16,18,20,23-24H2,1-10H3/b27-19+,28-22+
InChIKeySPUHSTYLWGORMV-XQTTYNNVSA-N
XLogP10.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene?
The IUPAC name of (6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene (CID 11606513) is (6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene.
What is the SMILES notation for (6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene?
The canonical SMILES for (6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene is CCOP(=O)(OCC)C(CC=C(C)C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of (6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene?
The InChIKey is SPUHSTYLWGORMV-XQTTYNNVSA-N. The full InChI is InChI=1S/C29H54O6P2/c1-11-32-36(30,33-12-2)29(23-21-26(7)8,37(31,34-13-3)35-14-4)24-22-28(10)20-16-19-27(9)18-15-17-25(5)6/h17,19,21-22H,11-16,18,20,23-24H2,1-10H3/b27-19+,28-22+.
What are the key properties of (6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene?
(6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene has a molecular weight of 560.69 g/mol, XLogP of 10.38, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-13,13-bis(diethoxyphosphoryl)-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene is sourced from PubChem (CID 11606513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).