(6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene

C23H47O9P3 — CID 56651473

IUPAC(6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene
SMILESCCOP(=O)(OCC)C(C/C=C(\C)CCC=C(C)C)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C23H47O9P3/c1-10-27-33(24,28-11-2)23(34(25,29-12-3)30-13-4,35(26,31-14-5)32-15-6)20-19-22(9)18-16-17-21(7)8/h17,19H,10-16,18,20H2,1-9H3/b22-19+
InChIKeyMXWHQBAHXVXBHZ-ZBJSNUHESA-N
MW560.54 g/mol
LogP8.52
Rot. Bonds20

About (6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene

(6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene (PubChem CID 56651473) has the molecular formula C23H47O9P3 and a molecular weight of 560.54 g/mol. Its IUPAC name is (6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene.

Molecular Properties

Compound Name(6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene
PubChem CID56651473
Molecular FormulaC23H47O9P3
Molecular Weight560.54 g/mol
Exact Mass560.24
IUPAC Name(6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene
SMILESCCOP(=O)(OCC)C(C/C=C(\C)CCC=C(C)C)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C23H47O9P3/c1-10-27-33(24,28-11-2)23(34(25,29-12-3)30-13-4,35(26,31-14-5)32-15-6)20-19-22(9)18-16-17-21(7)8/h17,19H,10-16,18,20H2,1-9H3/b22-19+
InChIKeyMXWHQBAHXVXBHZ-ZBJSNUHESA-N
XLogP8.52
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

13-diethoxyphosphoryl-13-dimethoxyphosphoryl-2,6,10,16-tetramethylheptadeca-2,6,10,15-tetraene
CID 76837083
(6E)-9-diethoxyphosphoryl-2,6-dimethylnona-2,6-diene
CID 11335218
(6E,10E)-14,14-bis(diethoxyphosphoryl)-2,6,10-trimethyltetradeca-2,6,10-triene
CID 139611461
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
[ethoxy-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]phosphoryl]methyl-dioxido-oxo-λ5-phosphane
CID 21197638
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
CID 11388871
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
(4Z)-2,5,9-trimethyldeca-4,8-dien-2-ol
CID 24976055
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958

Frequently Asked Questions

What is the IUPAC name of (6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene?
The IUPAC name of (6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene (CID 56651473) is (6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene.
What is the SMILES notation for (6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene?
The canonical SMILES for (6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene is CCOP(=O)(OCC)C(C/C=C(\C)CCC=C(C)C)(P(=O)(OCC)OCC)P(=O)(OCC)OCC.
What is the InChIKey of (6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene?
The InChIKey is MXWHQBAHXVXBHZ-ZBJSNUHESA-N. The full InChI is InChI=1S/C23H47O9P3/c1-10-27-33(24,28-11-2)23(34(25,29-12-3)30-13-4,35(26,31-14-5)32-15-6)20-19-22(9)18-16-17-21(7)8/h17,19H,10-16,18,20H2,1-9H3/b22-19+.
What are the key properties of (6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene?
(6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene has a molecular weight of 560.54 g/mol, XLogP of 8.52, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene is sourced from PubChem (CID 56651473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).