2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate

C37H64O9 — CID 174942339

About 2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate

2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate (PubChem CID 174942339) has the molecular formula C37H64O9 and a molecular weight of 652.91 g/mol. Its IUPAC name is 2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate.

Molecular Properties

• Compound Name: 2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate
• PubChem CID: 174942339
• Molecular Formula: C37H64O9
• Molecular Weight: 652.91 g/mol
• Exact Mass: 652.46
• IUPAC Name: 2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate
• SMILES: C=C(C)C(=O)OC(=O)CCCCCCCCCCCCCCCCC.C=CC(=O)OC(C)COCC(C)OCC(C)OC(=O)C=C
• InChI: InChI=1S/C22H40O3.C15H24O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)25-22(24)20(2)3;1-6-14(16)20-12(4)9-18-8-11(3)19-10-13(5)21-15(17)7-2/h2,4-19H2,1,3H3;6-7,11-13H,1-2,8-10H2,3-5H3
• InChIKey: ZQUJBWDXUQPQCK-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.91
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate?

The IUPAC name of 2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate (CID 174942339) is 2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate.

What is the SMILES notation for 2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate?

The canonical SMILES for 2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate is C=C(C)C(=O)OC(=O)CCCCCCCCCCCCCCCCC.C=CC(=O)OC(C)COCC(C)OCC(C)OC(=O)C=C.

What is the InChIKey of 2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate?

The InChIKey is ZQUJBWDXUQPQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3.C15H24O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)25-22(24)20(2)3;1-6-14(16)20-12(4)9-18-8-11(3)19-10-13(5)21-15(17)7-2/h2,4-19H2,1,3H3;6-7,11-13H,1-2,8-10H2,3-5H3.

What are the key properties of 2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate?

2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate has a molecular weight of 652.91 g/mol, XLogP of 8.54, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate is sourced from PubChem (CID 174942339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).