(6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene

C21H42O5P2 — CID 134930416

IUPAC(6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene
SMILESCC(C)=CCC/C(C)=C/CC(P(C)(=O)OC(C)C)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C21H42O5P2/c1-16(2)12-11-13-20(9)14-15-21(27(10,22)24-17(3)4)28(23,25-18(5)6)26-19(7)8/h12,14,17-19,21H,11,13,15H2,1-10H3/b20-14+
InChIKeyQLLIRWSVGKHNCD-XSFVSMFZSA-N
MW436.51 g/mol
LogP7.77
Rot. Bonds13

About (6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene

(6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene (PubChem CID 134930416) has the molecular formula C21H42O5P2 and a molecular weight of 436.51 g/mol. Its IUPAC name is (6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene.

Molecular Properties

Compound Name(6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene
PubChem CID134930416
Molecular FormulaC21H42O5P2
Molecular Weight436.51 g/mol
Exact Mass436.25
IUPAC Name(6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene
SMILESCC(C)=CCC/C(C)=C/CC(P(C)(=O)OC(C)C)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C21H42O5P2/c1-16(2)12-11-13-20(9)14-15-21(27(10,22)24-17(3)4)28(23,25-18(5)6)26-19(7)8/h12,14,17-19,21H,11,13,15H2,1-10H3/b20-14+
InChIKeyQLLIRWSVGKHNCD-XSFVSMFZSA-N
XLogP7.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene
CID 86750760
[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
CID 10386617
(6E,10E)-14,14-bis(diethoxyphosphoryl)-2,6,10-trimethyltetradeca-2,6,10-triene
CID 139611461
[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
CID 10484367
[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
CID 54550995
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
(6E)-9-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-2,6-dimethylnona-2,6-diene
CID 102166246
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
[[(8E)-1-bis(trimethylsilyloxy)phosphoryl-9,13-dimethyltetradeca-8,12-dienyl]-trimethylsilyloxyphosphoryl]oxy-trimethylsilane
CID 11765041
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
8-bromo-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 54461369
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245

Frequently Asked Questions

What is the IUPAC name of (6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene?
The IUPAC name of (6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene (CID 134930416) is (6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene.
What is the SMILES notation for (6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene?
The canonical SMILES for (6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene is CC(C)=CCC/C(C)=C/CC(P(C)(=O)OC(C)C)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene?
The InChIKey is QLLIRWSVGKHNCD-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H42O5P2/c1-16(2)12-11-13-20(9)14-15-21(27(10,22)24-17(3)4)28(23,25-18(5)6)26-19(7)8/h12,14,17-19,21H,11,13,15H2,1-10H3/b20-14+.
What are the key properties of (6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene?
(6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene has a molecular weight of 436.51 g/mol, XLogP of 7.77, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene is sourced from PubChem (CID 134930416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).