2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C24H36O12 — CID 159925069

About 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate

2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 159925069) has the molecular formula C24H36O12 and a molecular weight of 516.54 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• PubChem CID: 159925069
• Molecular Formula: C24H36O12
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.22
• IUPAC Name: 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.CC(CO)C(CO)(CO)CO
• InChI: InChI=1S/C17H20O8.C7H16O4/c1-5-13(18)22-9-17(10-23-14(19)6-2,11-24-15(20)7-3)12-25-16(21)8-4;1-6(2-8)7(3-9,4-10)5-11/h5-8H,1-4,9-12H2;6,8-11H,2-5H2,1H3
• InChIKey: NYXGKZKGLLQPBX-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The IUPAC name of 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 159925069) is 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

What is the SMILES notation for 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The canonical SMILES for 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.CC(CO)C(CO)(CO)CO.

What is the InChIKey of 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The InChIKey is NYXGKZKGLLQPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8.C7H16O4/c1-5-13(18)22-9-17(10-23-14(19)6-2,11-24-15(20)7-3)12-25-16(21)8-4;1-6(2-8)7(3-9,4-10)5-11/h5-8H,1-4,9-12H2;6,8-11H,2-5H2,1H3.

What are the key properties of 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 516.54 g/mol, XLogP of -0.53, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 159925069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).