2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate)

C76H175O86P22-21 — CID 159875083

About 2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate)

2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate) (PubChem CID 159875083) has the molecular formula C76H175O86P22-21 and a molecular weight of 3146.58 g/mol. Its IUPAC name is 2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate).

Molecular Properties

• Compound Name: 2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate)
• PubChem CID: 159875083
• Molecular Formula: C76H175O86P22-21
• Molecular Weight: 3146.58 g/mol
• Exact Mass: 3145.37
• IUPAC Name: 2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate)
• SMILES: C.C.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(COP(C)(=O)[O-])COP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCC(CC)COP(C)(=O)O
• InChI: InChI=1S/C18H44O22P6.8C7H18O8P2.2CH4/c1-5-17(13-37-41(3,19)20)15-39-45(27,28)35-11-9-33-43(23,24)31-7-8-32-44(25,26)34-10-12-36-46(29,30)40-16-18(6-2)14-38-42(4,21)22;8*1-3-7(2)6-15-17(11,12)14-5-4-13-16(8,9)10;;/h17-18H,5-16H2,1-4H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30);8*7H,3-6H2,1-2H3,(H,11,12)(H2,8,9,10);2*1H4/p-21
• InChIKey: NSUMHGUSBAWQQH-UHFFFAOYSA-A
• XLogP: 1.44
• TPSA: 1355.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 77
• Rotatable Bonds: 101
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3146.58
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	77

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate)?

The IUPAC name of 2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate) (CID 159875083) is 2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate).

What is the SMILES notation for 2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate)?

The canonical SMILES for 2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate) is C.C.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(C)COP(=O)([O-])OCCOP(=O)([O-])O.CCC(COP(C)(=O)[O-])COP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCC(CC)COP(C)(=O)O.

What is the InChIKey of 2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate)?

The InChIKey is NSUMHGUSBAWQQH-UHFFFAOYSA-A. The full InChI is InChI=1S/C18H44O22P6.8C7H18O8P2.2CH4/c1-5-17(13-37-41(3,19)20)15-39-45(27,28)35-11-9-33-43(23,24)31-7-8-32-44(25,26)34-10-12-36-46(29,30)40-16-18(6-2)14-38-42(4,21)22;8*1-3-7(2)6-15-17(11,12)14-5-4-13-16(8,9)10;;/h17-18H,5-16H2,1-4H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30);8*7H,3-6H2,1-2H3,(H,11,12)(H2,8,9,10);2*1H4/p-21.

What are the key properties of 2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate)?

2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate) has a molecular weight of 3146.58 g/mol, XLogP of 1.44, 101 rotatable bonds, 9 hydrogen bond donors, and 77 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane;octakis(2-[2-methylbutoxy(oxido)phosphoryl]oxyethyl hydrogen phosphate) is sourced from PubChem (CID 159875083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).