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

C18H30O12 — CID 159680832

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

2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid) (PubChem CID 159680832) has the molecular formula C18H30O12 and a molecular weight of 438.43 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid).

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
• PubChem CID: 159680832
• Molecular Formula: C18H30O12
• Molecular Weight: 438.43 g/mol
• Exact Mass: 438.17
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
• SMILES: C=C(C)C(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)CO
• InChI: InChI=1S/C5H12O4.C4H6O2.3C3H4O2/c6-1-5(2-7,3-8)4-9;1-3(2)4(5)6;3*1-2-3(4)5/h6-9H,1-4H2;1H2,2H3,(H,5,6);3*2H,1H2,(H,4,5)
• InChIKey: MVEOEJATPFSWQD-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 230.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.43
LogP ≤ 5	-0.64
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 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)?

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid) (CID 159680832) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid).

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

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

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

The InChIKey is MVEOEJATPFSWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C4H6O2.3C3H4O2/c6-1-5(2-7,3-8)4-9;1-3(2)4(5)6;3*1-2-3(4)5/h6-9H,1-4H2;1H2,2H3,(H,5,6);3*2H,1H2,(H,4,5).

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

2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid) has a molecular weight of 438.43 g/mol, XLogP of -0.64, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid) is sourced from PubChem (CID 159680832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).