2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)

C31H54O19 — CID 159471213

About 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)

2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid) (PubChem CID 159471213) has the molecular formula C31H54O19 and a molecular weight of 730.75 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid).

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)
• PubChem CID: 159471213
• Molecular Formula: C31H54O19
• Molecular Weight: 730.75 g/mol
• Exact Mass: 730.33
• IUPAC Name: 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)
• SMILES: C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CC(CO)C(CO)(CO)CO.CCC(CO)(CO)CO
• InChI: InChI=1S/C7H16O4.C6H14O3.6C3H4O2/c1-6(2-8)7(3-9,4-10)5-11;1-2-6(3-7,4-8)5-9;6*1-2-3(4)5/h6,8-11H,2-5H2,1H3;7-9H,2-5H2,1H3;6*2H,1H2,(H,4,5)
• InChIKey: LVVGILGDFBAXIM-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 365.41 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.75
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)?

The IUPAC name of 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid) (CID 159471213) is 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid).

What is the SMILES notation for 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)?

The canonical SMILES for 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CC(CO)C(CO)(CO)CO.CCC(CO)(CO)CO.

What is the InChIKey of 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)?

The InChIKey is LVVGILGDFBAXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4.C6H14O3.6C3H4O2/c1-6(2-8)7(3-9,4-10)5-11;1-2-6(3-7,4-8)5-9;6*1-2-3(4)5/h6,8-11H,2-5H2,1H3;7-9H,2-5H2,1H3;6*2H,1H2,(H,4,5).

What are the key properties of 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)?

2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid) has a molecular weight of 730.75 g/mol, XLogP of -0.52, 15 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid) is sourced from PubChem (CID 159471213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).