bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate

C57H90O20 — CID 160649361

About bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate

bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate (PubChem CID 160649361) has the molecular formula C57H90O20 and a molecular weight of 1095.33 g/mol. Its IUPAC name is bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate
• PubChem CID: 160649361
• Molecular Formula: C57H90O20
• Molecular Weight: 1095.33 g/mol
• Exact Mass: 1094.60
• IUPAC Name: bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate
• SMILES: C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.C=C(C)C(=O)OCC(O)COC(=O)c1ccc(C(C)(C)CC)cc1.C=CC(=O)OCC(O)COC(=O)C(C)(C)CC
• InChI: InChI=1S/C19H26O5.2C13H22O5.C12H20O5/c1-6-19(4,5)15-9-7-14(8-10-15)18(22)24-12-16(20)11-23-17(21)13(2)3;2*1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;1-5-10(14)16-7-9(13)8-17-11(15)12(3,4)6-2/h7-10,16,20H,2,6,11-12H2,1,3-5H3;2*10,14H,2,6-8H2,1,3-5H3;5,9,13H,1,6-8H2,2-4H3
• InChIKey: RKFFOPVBYUTECB-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 291.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.33
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate?

The IUPAC name of bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate (CID 160649361) is bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate.

What is the SMILES notation for bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate?

The canonical SMILES for bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate is C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.C=C(C)C(=O)OCC(O)COC(=O)c1ccc(C(C)(C)CC)cc1.C=CC(=O)OCC(O)COC(=O)C(C)(C)CC.

What is the InChIKey of bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate?

The InChIKey is RKFFOPVBYUTECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5.2C13H22O5.C12H20O5/c1-6-19(4,5)15-9-7-14(8-10-15)18(22)24-12-16(20)11-23-17(21)13(2)3;2*1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;1-5-10(14)16-7-9(13)8-17-11(15)12(3,4)6-2/h7-10,16,20H,2,6,11-12H2,1,3-5H3;2*10,14H,2,6-8H2,1,3-5H3;5,9,13H,1,6-8H2,2-4H3.

What are the key properties of bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate?

bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate has a molecular weight of 1095.33 g/mol, XLogP of 6.96, 29 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160649361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).