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

C25H46O19 — CID 174798732

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

2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylidenebutanedioic acid) (PubChem CID 174798732) has the molecular formula C25H46O19 and a molecular weight of 650.62 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylidenebutanedioic acid).

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylidenebutanedioic acid)
• PubChem CID: 174798732
• Molecular Formula: C25H46O19
• Molecular Weight: 650.62 g/mol
• Exact Mass: 650.26
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylidenebutanedioic acid)
• SMILES: C=C(CC(=O)O)C(=O)O.C=C(CC(=O)O)C(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO
• InChI: InChI=1S/C10H22O7.C5H12O4.2C5H6O4/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;6-1-5(2-7,3-8)4-9;2*1-3(5(8)9)2-4(6)7/h11-16H,1-8H2;6-9H,1-4H2;2*1-2H2,(H,6,7)(H,8,9)
• InChIKey: BPYDACJUZUMCJC-UHFFFAOYSA-N
• XLogP: -4.92
• TPSA: 360.73 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.62
LogP ≤ 5	-4.92
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylidenebutanedioic acid) (CID 174798732) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylidenebutanedioic acid).

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

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

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

The InChIKey is BPYDACJUZUMCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.C5H12O4.2C5H6O4/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;6-1-5(2-7,3-8)4-9;2*1-3(5(8)9)2-4(6)7/h11-16H,1-8H2;6-9H,1-4H2;2*1-2H2,(H,6,7)(H,8,9).

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

2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylidenebutanedioic acid) has a molecular weight of 650.62 g/mol, XLogP of -4.92, 20 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylidenebutanedioic acid) is sourced from PubChem (CID 174798732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).