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

C37H68O23 — CID 174796089

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

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid) (PubChem CID 174796089) has the molecular formula C37H68O23 and a molecular weight of 880.93 g/mol. Its IUPAC name is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid).

Molecular Properties

• Compound Name: bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
• PubChem CID: 174796089
• Molecular Formula: C37H68O23
• Molecular Weight: 880.93 g/mol
• Exact Mass: 880.42
• IUPAC Name: bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
• SMILES: C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO
• InChI: InChI=1S/C6H14O3.2C5H12O4.3C4H6O2.3C3H4O2/c1-2-6(3-7,4-8)5-9;2*6-1-5(2-7,3-8)4-9;3*1-3(2)4(5)6;3*1-2-3(4)5/h7-9H,2-5H2,1H3;2*6-9H,1-4H2;3*1H2,2H3,(H,5,6);3*2H,1H2,(H,4,5)
• InChIKey: NYVBAUPUSVEWGM-UHFFFAOYSA-N
• XLogP: -2.04
• TPSA: 446.33 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.93
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid) (CID 174796089) is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid).

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

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

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

The InChIKey is NYVBAUPUSVEWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.2C5H12O4.3C4H6O2.3C3H4O2/c1-2-6(3-7,4-8)5-9;2*6-1-5(2-7,3-8)4-9;3*1-3(2)4(5)6;3*1-2-3(4)5/h7-9H,2-5H2,1H3;2*6-9H,1-4H2;3*1H2,2H3,(H,5,6);3*2H,1H2,(H,4,5).

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

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid) has a molecular weight of 880.93 g/mol, XLogP of -2.04, 18 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid) is sourced from PubChem (CID 174796089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).