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

C18H34O12 — CID 87881938

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

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylprop-2-eneperoxoic acid;2-methylprop-2-enoic acid (PubChem CID 87881938) has the molecular formula C18H34O12 and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylprop-2-eneperoxoic acid;2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylprop-2-eneperoxoic acid;2-methylprop-2-enoic acid
• PubChem CID: 87881938
• Molecular Formula: C18H34O12
• Molecular Weight: 442.46 g/mol
• Exact Mass: 442.21
• IUPAC Name: 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylprop-2-eneperoxoic acid;2-methylprop-2-enoic acid
• SMILES: C=C(C)C(=O)O.C=C(C)C(=O)OO.OCC(CO)(CO)COCC(CO)(CO)CO
• InChI: InChI=1S/C10H22O7.C4H6O3.C4H6O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-3(2)4(5)7-6;1-3(2)4(5)6/h11-16H,1-8H2;6H,1H2,2H3;1H2,2H3,(H,5,6)
• InChIKey: OXCXTCSPNFBAIT-UHFFFAOYSA-N
• XLogP: -1.84
• TPSA: 214.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	442.46
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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;2-methylprop-2-eneperoxoic acid;2-methylprop-2-enoic acid?

The IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylprop-2-eneperoxoic acid;2-methylprop-2-enoic acid (CID 87881938) is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylprop-2-eneperoxoic acid;2-methylprop-2-enoic acid.

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

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

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

The InChIKey is OXCXTCSPNFBAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.C4H6O3.C4H6O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-3(2)4(5)7-6;1-3(2)4(5)6/h11-16H,1-8H2;6H,1H2,2H3;1H2,2H3,(H,5,6).

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

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylprop-2-eneperoxoic acid;2-methylprop-2-enoic acid has a molecular weight of 442.46 g/mol, XLogP of -1.84, 12 rotatable bonds, 8 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;2-methylprop-2-eneperoxoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 87881938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).