phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid

C20H36O6P2S — CID 163410076

IUPACphosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CSP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H36O6P2S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-29-28(24,25)26-27(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15+
InChIKeyBUSOKXFDTDWPOS-GJCDQOAASA-N
MW466.52 g/mol
LogP7.07
Rot. Bonds14

About phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid

phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid (PubChem CID 163410076) has the molecular formula C20H36O6P2S and a molecular weight of 466.52 g/mol. Its IUPAC name is phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid.

Molecular Properties

Compound Namephosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid
PubChem CID163410076
Molecular FormulaC20H36O6P2S
Molecular Weight466.52 g/mol
Exact Mass466.17
IUPAC Namephosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CSP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H36O6P2S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-29-28(24,25)26-27(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15+
InChIKeyBUSOKXFDTDWPOS-GJCDQOAASA-N
XLogP7.07
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid with MolForge

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Related Compounds

2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
phosphonatooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinate
CID 23420293
[(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
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
[(2E,6Z,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate
CID 11285785
phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
[(2E,6Z,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
CID 11320104
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl phosphono hydrogen phosphate
CID 57250072

Frequently Asked Questions

What is the IUPAC name of phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid?
The IUPAC name of phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid (CID 163410076) is phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid.
What is the SMILES notation for phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid?
The canonical SMILES for phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CSP(=O)(O)OP(=O)(O)O.
What is the InChIKey of phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid?
The InChIKey is BUSOKXFDTDWPOS-GJCDQOAASA-N. The full InChI is InChI=1S/C20H36O6P2S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-29-28(24,25)26-27(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15+.
What are the key properties of phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid?
phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid has a molecular weight of 466.52 g/mol, XLogP of 7.07, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxy-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylphosphinic acid is sourced from PubChem (CID 163410076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).