2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid

C18H41O12P — CID 174347772

About 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid (PubChem CID 174347772) has the molecular formula C18H41O12P and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid.

Molecular Properties

• Compound Name: 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid
• PubChem CID: 174347772
• Molecular Formula: C18H41O12P
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.23
• IUPAC Name: 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid
• SMILES: CCCCCCCC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO.OP(O)O
• InChI: InChI=1S/C10H22O7.C8H16O2.H3O3P/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-2-3-4-5-6-7-8(9)10;1-4(2)3/h11-16H,1-8H2;2-7H2,1H3,(H,9,10);1-3H
• InChIKey: SONXQAPXSLCXKN-UHFFFAOYSA-N
• XLogP: -1.45
• TPSA: 228.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid?

The IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid (CID 174347772) is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid.

What is the SMILES notation for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid?

The canonical SMILES for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid is CCCCCCCC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO.OP(O)O.

What is the InChIKey of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid?

The InChIKey is SONXQAPXSLCXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.C8H16O2.H3O3P/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-2-3-4-5-6-7-8(9)10;1-4(2)3/h11-16H,1-8H2;2-7H2,1H3,(H,9,10);1-3H.

What are the key properties of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid?

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid has a molecular weight of 480.49 g/mol, XLogP of -1.45, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid is sourced from PubChem (CID 174347772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).