2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)

C19H38O11 — CID 173221405

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid) (PubChem CID 173221405) has the molecular formula C19H38O11 and a molecular weight of 442.50 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid).

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
• PubChem CID: 173221405
• Molecular Formula: C19H38O11
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.24
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
• SMILES: C=C(C)C(=O)O.C=C(C)C(=O)O.CCC(CO)(CO)CO.OCC(CO)(CO)CO
• InChI: InChI=1S/C6H14O3.C5H12O4.2C4H6O2/c1-2-6(3-7,4-8)5-9;6-1-5(2-7,3-8)4-9;2*1-3(2)4(5)6/h7-9H,2-5H2,1H3;6-9H,1-4H2;2*1H2,2H3,(H,5,6)
• InChIKey: SAMVKISKCBAPEH-UHFFFAOYSA-N
• XLogP: -1.40
• TPSA: 216.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)?

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid) (CID 173221405) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid).

What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)?

The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.CCC(CO)(CO)CO.OCC(CO)(CO)CO.

What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)?

The InChIKey is SAMVKISKCBAPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C5H12O4.2C4H6O2/c1-2-6(3-7,4-8)5-9;6-1-5(2-7,3-8)4-9;2*1-3(2)4(5)6/h7-9H,2-5H2,1H3;6-9H,1-4H2;2*1H2,2H3,(H,5,6).

What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)?

2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid) has a molecular weight of 442.50 g/mol, XLogP of -1.40, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 173221405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).