[3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate

C39H64O12 — CID 91077259

About [3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate

[3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate (PubChem CID 91077259) has the molecular formula C39H64O12 and a molecular weight of 724.93 g/mol. Its IUPAC name is [3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate.

Molecular Properties

• Compound Name: [3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate
• PubChem CID: 91077259
• Molecular Formula: C39H64O12
• Molecular Weight: 724.93 g/mol
• Exact Mass: 724.44
• IUPAC Name: [3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate
• SMILES: C=CC(=O)OCCOC1COC(COC(=O)CCCCCCCCCCCCCCCCC)C(OCCOC(=O)C=C)C1OCCOC(=O)C=C
• InChI: InChI=1S/C39H64O12/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-37(43)51-31-33-39(49-29-27-47-36(42)8-4)38(48-28-26-46-35(41)7-3)32(30-50-33)44-24-25-45-34(40)6-2/h6-8,32-33,38-39H,2-5,9-31H2,1H3
• InChIKey: WRDQTYQPAZMGIL-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.93
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate?

The IUPAC name of [3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate (CID 91077259) is [3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate.

What is the SMILES notation for [3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate?

The canonical SMILES for [3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate is C=CC(=O)OCCOC1COC(COC(=O)CCCCCCCCCCCCCCCCC)C(OCCOC(=O)C=C)C1OCCOC(=O)C=C.

What is the InChIKey of [3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate?

The InChIKey is WRDQTYQPAZMGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O12/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-37(43)51-31-33-39(49-29-27-47-36(42)8-4)38(48-28-26-46-35(41)7-3)32(30-50-33)44-24-25-45-34(40)6-2/h6-8,32-33,38-39H,2-5,9-31H2,1H3.

What are the key properties of [3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate?

[3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate has a molecular weight of 724.93 g/mol, XLogP of 6.53, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate is sourced from PubChem (CID 91077259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).