[(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium

C19H37O5P2+ — CID 10024415

IUPAC[(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium
SMILESCCO[P+](=O)C(CCC/C=C(\C)CCC=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C19H37O5P2/c1-7-22-25(20)19(26(21,23-8-2)24-9-3)16-11-10-14-18(6)15-12-13-17(4)5/h13-14,19H,7-12,15-16H2,1-6H3/q+1/b18-14+
InChIKeyCIDCFIQVKHEBRE-NBVRZTHBSA-N
MW407.45 g/mol
LogP7.22
Rot. Bonds15

About [(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium

[(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium (PubChem CID 10024415) has the molecular formula C19H37O5P2+ and a molecular weight of 407.45 g/mol. Its IUPAC name is [(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium.

Molecular Properties

Compound Name[(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium
PubChem CID10024415
Molecular FormulaC19H37O5P2+
Molecular Weight407.45 g/mol
Exact Mass407.21
IUPAC Name[(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium
SMILESCCO[P+](=O)C(CCC/C=C(\C)CCC=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C19H37O5P2/c1-7-22-25(20)19(26(21,23-8-2)24-9-3)16-11-10-14-18(6)15-12-13-17(4)5/h13-14,19H,7-12,15-16H2,1-6H3/q+1/b18-14+
InChIKeyCIDCFIQVKHEBRE-NBVRZTHBSA-N
XLogP7.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6E,10E)-14,14-bis(diethoxyphosphoryl)-2,6,10-trimethyltetradeca-2,6,10-triene
CID 139611461
[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
CID 54550995
1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 54163485
(6E)-9-diethoxyphosphoryl-2,6-dimethylnona-2,6-diene
CID 11335218
[1-[formyl(oxo)phosphaniumyl]-6,10-dimethylundeca-5,9-dienyl]-trihydroxyphosphanium
CID 57121402
[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
CID 10386617
1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 54018313
(6,10-dimethyl-1-phosphonoundeca-5,9-dienyl)-formyl-dihydroxyphosphanium
CID 57322273
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
14-(ethoxymethoxy)-2,6,10-trimethyltetradeca-2,6,10-triene
CID 57281469
(6E)-9,9,9-tris(diethoxyphosphoryl)-2,6-dimethylnona-2,6-diene
CID 56651473
[(6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate
CID 73427393

Frequently Asked Questions

What is the IUPAC name of [(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium?
The IUPAC name of [(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium (CID 10024415) is [(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium.
What is the SMILES notation for [(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium?
The canonical SMILES for [(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium is CCO[P+](=O)C(CCC/C=C(\C)CCC=C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of [(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium?
The InChIKey is CIDCFIQVKHEBRE-NBVRZTHBSA-N. The full InChI is InChI=1S/C19H37O5P2/c1-7-22-25(20)19(26(21,23-8-2)24-9-3)16-11-10-14-18(6)15-12-13-17(4)5/h13-14,19H,7-12,15-16H2,1-6H3/q+1/b18-14+.
What are the key properties of [(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium?
[(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium has a molecular weight of 407.45 g/mol, XLogP of 7.22, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium is sourced from PubChem (CID 10024415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).