[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C25H34O13 — CID 159645135

About [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 159645135) has the molecular formula C25H34O13 and a molecular weight of 542.53 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• PubChem CID: 159645135
• Molecular Formula: C25H34O13
• Molecular Weight: 542.53 g/mol
• Exact Mass: 542.20
• IUPAC Name: [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(CO)(CO)COC(=O)C=C.C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C14H18O7.C11H16O6/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;1-3-9(14)16-7-11(5-12,6-13)8-17-10(15)4-2/h4-6,15H,1-3,7-10H2;3-4,12-13H,1-2,5-8H2
• InChIKey: MQWAHMQCVCCEJQ-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 192.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The IUPAC name of [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 159645135) is [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

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

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

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

The InChIKey is MQWAHMQCVCCEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7.C11H16O6/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;1-3-9(14)16-7-11(5-12,6-13)8-17-10(15)4-2/h4-6,15H,1-3,7-10H2;3-4,12-13H,1-2,5-8H2.

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

[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 542.53 g/mol, XLogP of -0.43, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 159645135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).