phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate

C22H34O8P2 — CID 168749406

IUPACphosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate
SMILESCC(C)=CCC/C=C(\C)CC/C(C)=C/COc1ccccc1COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C22H34O8P2/c1-18(2)9-5-6-10-19(3)13-14-20(4)15-16-28-22-12-8-7-11-21(22)17-29-32(26,27)30-31(23,24)25/h7-12,15H,5-6,13-14,16-17H2,1-4H3,(H,26,27)(H2,23,24,25)/b19-10+,20-15+
InChIKeyNXGISIXXKHZBJF-HUILQHJWSA-N
MW488.45 g/mol
LogP6.21
Rot. Bonds14

About phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate

phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate (PubChem CID 168749406) has the molecular formula C22H34O8P2 and a molecular weight of 488.45 g/mol. Its IUPAC name is phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate.

Molecular Properties

Compound Namephosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate
PubChem CID168749406
Molecular FormulaC22H34O8P2
Molecular Weight488.45 g/mol
Exact Mass488.17
IUPAC Namephosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate
SMILESCC(C)=CCC/C=C(\C)CC/C(C)=C/COc1ccccc1COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C22H34O8P2/c1-18(2)9-5-6-10-19(3)13-14-20(4)15-16-28-22-12-8-7-11-21(22)17-29-32(26,27)30-31(23,24)25/h7-12,15H,5-6,13-14,16-17H2,1-4H3,(H,26,27)(H2,23,24,25)/b19-10+,20-15+
InChIKeyNXGISIXXKHZBJF-HUILQHJWSA-N
XLogP6.21
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 56.21
H-Bond Donors ≤ 53
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

phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
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
[(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
phosphono [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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] hydrogen phosphate
CID 5280700
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
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphono hydrogen phosphate
CID 5462210
azane;phosphono [(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 174684808
azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643215
[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643117
1-(3-methylbut-2-enoxy)-2-[[2-(3-methylbut-2-enoxy)phenyl]methoxymethyl]benzene
CID 23382023

Frequently Asked Questions

What is the IUPAC name of phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate?
The IUPAC name of phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate (CID 168749406) is phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate.
What is the SMILES notation for phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate?
The canonical SMILES for phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate is CC(C)=CCC/C=C(\C)CC/C(C)=C/COc1ccccc1COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate?
The InChIKey is NXGISIXXKHZBJF-HUILQHJWSA-N. The full InChI is InChI=1S/C22H34O8P2/c1-18(2)9-5-6-10-19(3)13-14-20(4)15-16-28-22-12-8-7-11-21(22)17-29-32(26,27)30-31(23,24)25/h7-12,15H,5-6,13-14,16-17H2,1-4H3,(H,26,27)(H2,23,24,25)/b19-10+,20-15+.
What are the key properties of phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate?
phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate has a molecular weight of 488.45 g/mol, XLogP of 6.21, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono [2-[(2E,6E)-3,6,11-trimethyldodeca-2,6,10-trienoxy]phenyl]methyl hydrogen phosphate is sourced from PubChem (CID 168749406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).