2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane

C16H39O14P4-3 — CID 157261172

About 2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane

2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane (PubChem CID 157261172) has the molecular formula C16H39O14P4-3 and a molecular weight of 579.37 g/mol. Its IUPAC name is 2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane.

Molecular Properties

• Compound Name: 2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane
• PubChem CID: 157261172
• Molecular Formula: C16H39O14P4-3
• Molecular Weight: 579.37 g/mol
• Exact Mass: 579.13
• IUPAC Name: 2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane
• SMILES: C.C.CCC(COP(C)(=O)[O-])COP(=O)([O-])OCCOP(=O)([O-])OCC(CC)COP(C)(=O)O
• InChI: InChI=1S/C14H34O14P4.2CH4/c1-5-13(9-25-29(3,15)16)11-27-31(19,20)23-7-8-24-32(21,22)28-12-14(6-2)10-26-30(4,17)18;;/h13-14H,5-12H2,1-4H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22);2*1H4/p-3
• InChIKey: AXLXTTNWIIRTBB-UHFFFAOYSA-K
• XLogP: 2.35
• TPSA: 213.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.37
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane?

The IUPAC name of 2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane (CID 157261172) is 2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane.

What is the SMILES notation for 2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane?

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

What is the InChIKey of 2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane?

The InChIKey is AXLXTTNWIIRTBB-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H34O14P4.2CH4/c1-5-13(9-25-29(3,15)16)11-27-31(19,20)23-7-8-24-32(21,22)28-12-14(6-2)10-26-30(4,17)18;;/h13-14H,5-12H2,1-4H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22);2*1H4/p-3.

What are the key properties of 2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane?

2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane has a molecular weight of 579.37 g/mol, XLogP of 2.35, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane is sourced from PubChem (CID 157261172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).