2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate

C26H40O8 — CID 174794942

About 2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate

2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate (PubChem CID 174794942) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate.

Molecular Properties

• Compound Name: 2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate
• PubChem CID: 174794942
• Molecular Formula: C26H40O8
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.27
• IUPAC Name: 2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate
• SMILES: C=C(C)C(=O)O.C=CC(=O)OC(=CCC(C)C)C(=O)OC(=C(C)C(=O)OCC(C)C)C(C)CC
• InChI: InChI=1S/C22H34O6.C4H6O2/c1-9-16(7)20(17(8)21(24)26-13-15(5)6)28-22(25)18(12-11-14(3)4)27-19(23)10-2;1-3(2)4(5)6/h10,12,14-16H,2,9,11,13H2,1,3-8H3;1H2,2H3,(H,5,6)
• InChIKey: XBDTWKFHYSGERN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate?

The IUPAC name of 2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate (CID 174794942) is 2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate.

What is the SMILES notation for 2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate?

The canonical SMILES for 2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate is C=C(C)C(=O)O.C=CC(=O)OC(=CCC(C)C)C(=O)OC(=C(C)C(=O)OCC(C)C)C(C)CC.

What is the InChIKey of 2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate?

The InChIKey is XBDTWKFHYSGERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6.C4H6O2/c1-9-16(7)20(17(8)21(24)26-13-15(5)6)28-22(25)18(12-11-14(3)4)27-19(23)10-2;1-3(2)4(5)6/h10,12,14-16H,2,9,11,13H2,1,3-8H3;1H2,2H3,(H,5,6).

What are the key properties of 2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate?

2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate has a molecular weight of 480.60 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate is sourced from PubChem (CID 174794942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).