[2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate

C22H42NO6P — CID 54338499

IUPAC[2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate
SMILESCNCCOP(=O)(O)OCC(COCC=C(C)CCC=C(C)CCC=C(C)C)OC
InChIInChI=1S/C22H42NO6P/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-15-27-17-22(26-6)18-29-30(24,25)28-16-14-23-5/h9,11,13,22-23H,7-8,10,12,14-18H2,1-6H3,(H,24,25)
InChIKeyTXFXBZOXHIYIRR-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.79
Rot. Bonds18

About [2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate

[2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate (PubChem CID 54338499) has the molecular formula C22H42NO6P and a molecular weight of 447.55 g/mol. Its IUPAC name is [2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate.

Molecular Properties

Compound Name[2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate
PubChem CID54338499
Molecular FormulaC22H42NO6P
Molecular Weight447.55 g/mol
Exact Mass447.27
IUPAC Name[2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate
SMILESCNCCOP(=O)(O)OCC(COCC=C(C)CCC=C(C)CCC=C(C)C)OC
InChIInChI=1S/C22H42NO6P/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-15-27-17-22(26-6)18-29-30(24,25)28-16-14-23-5/h9,11,13,22-23H,7-8,10,12,14-18H2,1-6H3,(H,24,25)
InChIKeyTXFXBZOXHIYIRR-UHFFFAOYSA-N
XLogP4.79
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze [2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate
CID 54092306
[2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate
CID 54514426
[(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,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
[(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
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
azane;phosphono [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 71299734
azane;phosphono [(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 174684808
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137
bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenoxy]phosphoryl bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 118025714

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate?
The IUPAC name of [2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate (CID 54338499) is [2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate.
What is the SMILES notation for [2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate?
The canonical SMILES for [2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate is CNCCOP(=O)(O)OCC(COCC=C(C)CCC=C(C)CCC=C(C)C)OC.
What is the InChIKey of [2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate?
The InChIKey is TXFXBZOXHIYIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42NO6P/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-15-27-17-22(26-6)18-29-30(24,25)28-16-14-23-5/h9,11,13,22-23H,7-8,10,12,14-18H2,1-6H3,(H,24,25).
What are the key properties of [2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate?
[2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate has a molecular weight of 447.55 g/mol, XLogP of 4.79, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate is sourced from PubChem (CID 54338499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).