(6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene

C28H54O6P2 — CID 86750760

IUPAC(6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C28H54O6P2/c1-21(2)15-13-16-26(11)17-14-18-27(12)19-20-28(35(29,31-22(3)4)32-23(5)6)36(30,33-24(7)8)34-25(9)10/h15,17,19,22-25,28H,13-14,16,18,20H2,1-12H3/b26-17+,27-19+
InChIKeyBKWLXTHVMXOTSH-QRFHUDMDSA-N
MW548.68 g/mol
LogP10.21
Rot. Bonds18

About (6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene

(6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene (PubChem CID 86750760) has the molecular formula C28H54O6P2 and a molecular weight of 548.68 g/mol. Its IUPAC name is (6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene.

Molecular Properties

Compound Name(6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene
PubChem CID86750760
Molecular FormulaC28H54O6P2
Molecular Weight548.68 g/mol
Exact Mass548.34
IUPAC Name(6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C28H54O6P2/c1-21(2)15-13-16-26(11)17-14-18-27(12)19-20-28(35(29,31-22(3)4)32-23(5)6)36(30,33-24(7)8)34-25(9)10/h15,17,19,22-25,28H,13-14,16,18,20H2,1-12H3/b26-17+,27-19+
InChIKeyBKWLXTHVMXOTSH-QRFHUDMDSA-N
XLogP10.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 510.21
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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Related Compounds

(6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene
CID 134930416
(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
(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
[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
CID 10386617
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
[[(8E)-1-bis(trimethylsilyloxy)phosphoryl-9,13-dimethyltetradeca-8,12-dienyl]-trimethylsilyloxyphosphoryl]oxy-trimethylsilane
CID 11765041
5,9,13-trimethyl-2-phosphonotetradeca-4,8,12-trienoic acid
CID 54211421
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318

Frequently Asked Questions

What is the IUPAC name of (6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene?
The IUPAC name of (6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene (CID 86750760) is (6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene.
What is the SMILES notation for (6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene?
The canonical SMILES for (6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene?
The InChIKey is BKWLXTHVMXOTSH-QRFHUDMDSA-N. The full InChI is InChI=1S/C28H54O6P2/c1-21(2)15-13-16-26(11)17-14-18-27(12)19-20-28(35(29,31-22(3)4)32-23(5)6)36(30,33-24(7)8)34-25(9)10/h15,17,19,22-25,28H,13-14,16,18,20H2,1-12H3/b26-17+,27-19+.
What are the key properties of (6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene?
(6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene has a molecular weight of 548.68 g/mol, XLogP of 10.21, 18 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[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene is sourced from PubChem (CID 86750760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).