bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate

C32H58O20 — CID 91127722

About bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate

bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate (PubChem CID 91127722) has the molecular formula C32H58O20 and a molecular weight of 762.80 g/mol. Its IUPAC name is bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate.

Molecular Properties

• Compound Name: bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate
• PubChem CID: 91127722
• Molecular Formula: C32H58O20
• Molecular Weight: 762.80 g/mol
• Exact Mass: 762.35
• IUPAC Name: bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate
• SMILES: CC(CO)(CO)C(=O)OCCOC(=O)C(C)(CO)CO.CC(CO)(CO)C(=O)OCCOC(=O)C(C)(CO)CO.CCC(=O)OCCOC(=O)CC
• InChI: InChI=1S/2C12H22O8.C8H14O4/c2*1-11(5-13,6-14)9(17)19-3-4-20-10(18)12(2,7-15)8-16;1-3-7(9)11-5-6-12-8(10)4-2/h2*13-16H,3-8H2,1-2H3;3-6H2,1-2H3
• InChIKey: AGZWXLCVSMCROG-UHFFFAOYSA-N
• XLogP: -3.00
• TPSA: 319.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.80
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate?

The IUPAC name of bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate (CID 91127722) is bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate.

What is the SMILES notation for bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate?

The canonical SMILES for bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate is CC(CO)(CO)C(=O)OCCOC(=O)C(C)(CO)CO.CC(CO)(CO)C(=O)OCCOC(=O)C(C)(CO)CO.CCC(=O)OCCOC(=O)CC.

What is the InChIKey of bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate?

The InChIKey is AGZWXLCVSMCROG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H22O8.C8H14O4/c2*1-11(5-13,6-14)9(17)19-3-4-20-10(18)12(2,7-15)8-16;1-3-7(9)11-5-6-12-8(10)4-2/h2*13-16H,3-8H2,1-2H3;3-6H2,1-2H3.

What are the key properties of bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate?

bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate has a molecular weight of 762.80 g/mol, XLogP of -3.00, 23 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate is sourced from PubChem (CID 91127722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).