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

C20H38O11 — CID 158139440

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

ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) (PubChem CID 158139440) has the molecular formula C20H38O11 and a molecular weight of 454.51 g/mol. Its IUPAC name is ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid).

Molecular Properties

• Compound Name: ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
• PubChem CID: 158139440
• Molecular Formula: C20H38O11
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.24
• IUPAC Name: ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
• SMILES: C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCC(CO)(CO)CO.OCCO
• InChI: InChI=1S/C6H14O3.3C4H6O2.C2H6O2/c1-2-6(3-7,4-8)5-9;3*1-3(2)4(5)6;3-1-2-4/h7-9H,2-5H2,1H3;3*1H2,2H3,(H,5,6);3-4H,1-2H2
• InChIKey: FTTITWBKMXUTAG-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 213.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?

The IUPAC name of ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) (CID 158139440) is ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid).

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

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

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

The InChIKey is FTTITWBKMXUTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.3C4H6O2.C2H6O2/c1-2-6(3-7,4-8)5-9;3*1-3(2)4(5)6;3-1-2-4/h7-9H,2-5H2,1H3;3*1H2,2H3,(H,5,6);3-4H,1-2H2.

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

ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) has a molecular weight of 454.51 g/mol, XLogP of 0.27, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) is sourced from PubChem (CID 158139440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).