2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate

C35H74O53P13-13 — CID 159952667

IUPAC2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate
SMILESCCC(CO)COP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCC(CC)COP(=O)([O-])O.CCOP(=O)([O-])OCC(CC)COP(=O)([O-])O
InChIInChI=1S/C28H69O45P11.C7H18O8P2/c1-3-27(23-29)24-72-83(49,50)69-21-19-67-81(45,46)65-17-15-63-79(41,42)61-13-11-59-77(37,38)57-9-7-55-75(33,34)53-5-6-54-76(35,36)56-8-10-58-78(39,40)60-12-14-62-80(43,44)64-16-18-66-82(47,48)68-20-22-70-84(51,52)73-26-28(4-2)25-71-74(30,31)32;1-3-7(5-14-16(8,9)10)6-15-17(11,12)13-4-2/h27-29H,3-26H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,30,31,32);7H,3-6H2,1-2H3,(H,11,12)(H2,8,9,10)/p-13
InChIKeyOCHRRTYBLWCZLT-UHFFFAOYSA-A
MW1745.59 g/mol
LogP-4.46
Rot. Bonds66

About 2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate

2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate (PubChem CID 159952667) has the molecular formula C35H74O53P13-13 and a molecular weight of 1745.59 g/mol. Its IUPAC name is 2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate.

Molecular Properties

Compound Name2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate
PubChem CID159952667
Molecular FormulaC35H74O53P13-13
Molecular Weight1745.59 g/mol
Exact Mass1744.98
IUPAC Name2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate
SMILESCCC(CO)COP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCC(CC)COP(=O)([O-])O.CCOP(=O)([O-])OCC(CC)COP(=O)([O-])O
InChIInChI=1S/C28H69O45P11.C7H18O8P2/c1-3-27(23-29)24-72-83(49,50)69-21-19-67-81(45,46)65-17-15-63-79(41,42)61-13-11-59-77(37,38)57-9-7-55-75(33,34)53-5-6-54-76(35,36)56-8-10-58-78(39,40)60-12-14-62-80(43,44)64-16-18-66-82(47,48)68-20-22-70-84(51,52)73-26-28(4-2)25-71-74(30,31)32;1-3-7(5-14-16(8,9)10)6-15-17(11,12)13-4-2/h27-29H,3-26H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,30,31,32);7H,3-6H2,1-2H3,(H,11,12)(H2,8,9,10)/p-13
InChIKeyOCHRRTYBLWCZLT-UHFFFAOYSA-A
XLogP-4.46
TPSA803.90 Ų
H-Bond Donors3
H-Bond Acceptors51
Rotatable Bonds66
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001745.59
LogP ≤ 5-4.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze 2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate with MolForge

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Related Compounds

octakis(2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate);2-[[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate
CID 158353857
2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate
CID 158034703
2-[[2-[2-[2-[2-[2-[2-[2-[[ethoxy(oxido)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate;2-(hydroxymethyl)butyl hydrogen phosphate
CID 163663058
ethyl hydrogen phosphate;2-[[2-[2-[[2-[2-[[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate
CID 159517888
[2-(fluoromethyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(fluoromethyl)-3-hydroxypropoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropyl] hydrogen phosphate
CID 160649746
[2-(fluoromethyl)-3-[2-[2-[2-[2-[2-[2-[2-[[2-(fluoromethyl)-3-hydroxypropoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropyl] hydrogen phosphate
CID 158524310
[2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane
CID 161451790
2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane
CID 157261172
[2-[(fluoroamino)methyl]-3-[2-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane
CID 159543312
2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate
CID 159554898
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-methylsulfanylethyl hydrogen phosphate
CID 157379805

Frequently Asked Questions

What is the IUPAC name of 2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate?
The IUPAC name of 2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate (CID 159952667) is 2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate.
What is the SMILES notation for 2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate?
The canonical SMILES for 2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate is CCC(CO)COP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCC(CC)COP(=O)([O-])O.CCOP(=O)([O-])OCC(CC)COP(=O)([O-])O.
What is the InChIKey of 2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate?
The InChIKey is OCHRRTYBLWCZLT-UHFFFAOYSA-A. The full InChI is InChI=1S/C28H69O45P11.C7H18O8P2/c1-3-27(23-29)24-72-83(49,50)69-21-19-67-81(45,46)65-17-15-63-79(41,42)61-13-11-59-77(37,38)57-9-7-55-75(33,34)53-5-6-54-76(35,36)56-8-10-58-78(39,40)60-12-14-62-80(43,44)64-16-18-66-82(47,48)68-20-22-70-84(51,52)73-26-28(4-2)25-71-74(30,31)32;1-3-7(5-14-16(8,9)10)6-15-17(11,12)13-4-2/h27-29H,3-26H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,30,31,32);7H,3-6H2,1-2H3,(H,11,12)(H2,8,9,10)/p-13.
What are the key properties of 2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate?
2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate has a molecular weight of 1745.59 g/mol, XLogP of -4.46, 66 rotatable bonds, 3 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate is sourced from PubChem (CID 159952667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).