[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate

C33H52O16 — CID 141469566

About [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate

[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate (PubChem CID 141469566) has the molecular formula C33H52O16 and a molecular weight of 704.76 g/mol. Its IUPAC name is [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate.

Molecular Properties

• Compound Name: [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
• PubChem CID: 141469566
• Molecular Formula: C33H52O16
• Molecular Weight: 704.76 g/mol
• Exact Mass: 704.33
• IUPAC Name: [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
• SMILES: CC=CC(=O)OCC(O)COCC(COCC(O)COC(=O)C=CC)(COCC(O)COC(=O)C=CC)COCC(O)COC(=O)C=CC
• InChI: InChI=1S/C33H52O16/c1-5-9-29(38)46-17-25(34)13-42-21-33(22-43-14-26(35)18-47-30(39)10-6-2,23-44-15-27(36)19-48-31(40)11-7-3)24-45-16-28(37)20-49-32(41)12-8-4/h5-12,25-28,34-37H,13-24H2,1-4H3
• InChIKey: IAHBUGIAQUATRM-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 223.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.76
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate?

The IUPAC name of [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate (CID 141469566) is [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate.

What is the SMILES notation for [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate?

The canonical SMILES for [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate is CC=CC(=O)OCC(O)COCC(COCC(O)COC(=O)C=CC)(COCC(O)COC(=O)C=CC)COCC(O)COC(=O)C=CC.

What is the InChIKey of [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate?

The InChIKey is IAHBUGIAQUATRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O16/c1-5-9-29(38)46-17-25(34)13-42-21-33(22-43-14-26(35)18-47-30(39)10-6-2,23-44-15-27(36)19-48-31(40)11-7-3)24-45-16-28(37)20-49-32(41)12-8-4/h5-12,25-28,34-37H,13-24H2,1-4H3.

What are the key properties of [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate?

[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate has a molecular weight of 704.76 g/mol, XLogP of -0.04, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate is sourced from PubChem (CID 141469566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).