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

C21H40O14 — CID 174908713

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

2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid) (PubChem CID 174908713) has the molecular formula C21H40O14 and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid).

Molecular Properties

• Compound Name: 2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
• PubChem CID: 174908713
• Molecular Formula: C21H40O14
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.24
• IUPAC Name: 2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
• SMILES: C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO
• InChI: InChI=1S/C15H32O10.2C3H4O2/c16-1-13(2-17,3-18)9-24-11-15(7-22,8-23)12-25-10-14(4-19,5-20)6-21;2*1-2-3(4)5/h16-23H,1-12H2;2*2H,1H2,(H,4,5)
• InChIKey: DHAYOOPVIBSZME-UHFFFAOYSA-N
• XLogP: -3.57
• TPSA: 254.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)?

The IUPAC name of 2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid) (CID 174908713) is 2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid).

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

The canonical SMILES for 2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO.

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

The InChIKey is DHAYOOPVIBSZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O10.2C3H4O2/c16-1-13(2-17,3-18)9-24-11-15(7-22,8-23)12-25-10-14(4-19,5-20)6-21;2*1-2-3(4)5/h16-23H,1-12H2;2*2H,1H2,(H,4,5).

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

2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid) has a molecular weight of 516.54 g/mol, XLogP of -3.57, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid) is sourced from PubChem (CID 174908713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).