[2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate

C19H24O13 — CID 87887493

About [2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate

[2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate (PubChem CID 87887493) has the molecular formula C19H24O13 and a molecular weight of 460.39 g/mol. Its IUPAC name is [2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate
• PubChem CID: 87887493
• Molecular Formula: C19H24O13
• Molecular Weight: 460.39 g/mol
• Exact Mass: 460.12
• IUPAC Name: [2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate
• SMILES: C=CC(=O)OC(OC(=O)C=C)C(OOCC(CO)(CO)CO)(OC(=O)C=C)OC(=O)C=C
• InChI: InChI=1S/C19H24O13/c1-5-13(23)28-17(29-14(24)6-2)19(30-15(25)7-3,31-16(26)8-4)32-27-12-18(9-20,10-21)11-22/h5-8,17,20-22H,1-4,9-12H2
• InChIKey: HKLICIBFLFZNRH-UHFFFAOYSA-N
• XLogP: -1.21
• TPSA: 184.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate?

The IUPAC name of [2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate (CID 87887493) is [2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate.

What is the SMILES notation for [2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate?

The canonical SMILES for [2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate is C=CC(=O)OC(OC(=O)C=C)C(OOCC(CO)(CO)CO)(OC(=O)C=C)OC(=O)C=C.

What is the InChIKey of [2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate?

The InChIKey is HKLICIBFLFZNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O13/c1-5-13(23)28-17(29-14(24)6-2)19(30-15(25)7-3,31-16(26)8-4)32-27-12-18(9-20,10-21)11-22/h5-8,17,20-22H,1-4,9-12H2.

What are the key properties of [2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate?

[2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate has a molecular weight of 460.39 g/mol, XLogP of -1.21, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate is sourced from PubChem (CID 87887493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).