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

C33H58O15 — CID 159095327

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

2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid) (PubChem CID 159095327) has the molecular formula C33H58O15 and a molecular weight of 694.81 g/mol. Its IUPAC name is 2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid).

Molecular Properties

• Compound Name: 2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
• PubChem CID: 159095327
• Molecular Formula: C33H58O15
• Molecular Weight: 694.81 g/mol
• Exact Mass: 694.38
• IUPAC Name: 2,2-dimethylbutane;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(C)(C)C.CCC(CO)(CO)CO
• InChI: InChI=1S/C6H14O3.C6H14.3C4H6O2.3C3H4O2/c1-2-6(3-7,4-8)5-9;1-5-6(2,3)4;3*1-3(2)4(5)6;3*1-2-3(4)5/h7-9H,2-5H2,1H3;5H2,1-4H3;3*1H2,2H3,(H,5,6);3*2H,1H2,(H,4,5)
• InChIKey: KCOZTPHMUBEVRD-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 284.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.81
LogP ≤ 5	4.51
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-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)?

The IUPAC name of 2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid) (CID 159095327) is 2,2-dimethylbutane;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 2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)?

The canonical SMILES for 2,2-dimethylbutane;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(C)(C)C.CCC(CO)(CO)CO.

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

The InChIKey is KCOZTPHMUBEVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C6H14.3C4H6O2.3C3H4O2/c1-2-6(3-7,4-8)5-9;1-5-6(2,3)4;3*1-3(2)4(5)6;3*1-2-3(4)5/h7-9H,2-5H2,1H3;5H2,1-4H3;3*1H2,2H3,(H,5,6);3*2H,1H2,(H,4,5).

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

2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid) has a molecular weight of 694.81 g/mol, XLogP of 4.51, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid) is sourced from PubChem (CID 159095327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).