[3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate

C₁₄₁H₂₂₀N₂O₅₃ — CID 163768755

About [3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate

[3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate (PubChem CID 163768755) has the molecular formula C₁₄₁H₂₂₀N₂O₅₃ and a molecular weight of 2791.27 g/mol. Its IUPAC name is [3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate.

Molecular Properties

• Compound Name: [3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate
• PubChem CID: 163768755
• Molecular Formula: C₁₄₁H₂₂₀N₂O₅₃
• Molecular Weight: 2791.27 g/mol
• Exact Mass: 2789.46
• IUPAC Name: [3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate
• SMILES: C=CC(=C)OCC(C)(COC(=O)C=C)CC(=O)OC(C)COC(=O)C(C)(C)CC.C=CC(=C)OCCNC(=O)OCC(O)COC(=O)C(C)(C)CC.C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OC(C)COC(=O)C(C)(C)CC.C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OC(CC)COC(=O)C(C)(C)CC.C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCNC(=O)OCCCCCC(=O)OCCOC(=O)C(C)(C)CC
• InChI: InChI=1S/C22H34O8.C22H34O7.C21H32O8.C20H33NO8.2C20H30O8.C16H27NO6/c1-8-16(13-27-20(26)21(5,6)11-4)30-19(25)12-22(7,14-28-17(23)9-2)15-29-18(24)10-3;1-9-16(4)27-14-22(8,15-28-18(23)10-2)12-19(24)29-17(5)13-26-20(25)21(6,7)11-3;1-8-16(22)27-13-21(7,14-28-17(23)9-2)11-18(24)29-15(4)12-26-19(25)20(5,6)10-3;1-5-16(22)26-13-11-21-19(25)29-12-9-7-8-10-17(23)27-14-15-28-18(24)20(3,4)6-2;2*1-7-15(21)27-13-20(6,14-28-16(22)8-2)12-17(23)25-10-11-26-18(24)19(4,5)9-3;1-6-12(3)21-9-8-17-15(20)23-11-13(18)10-22-14(19)16(4,5)7-2/h9-10,16H,2-3,8,11-15H2,1,4-7H3;9-10,17H,1-2,4,11-15H2,3,5-8H3;8-9,15H,1-2,10-14H2,3-7H3;5H,1,6-15H2,2-4H3,(H,21,25);2*7-8H,1-2,9-14H2,3-6H3;6,13,18H,1,3,7-11H2,2,4-5H3,(H,17,20)
• InChIKey: MEPWHRBQDYYYJP-UHFFFAOYSA-N
• XLogP: 18.66
• TPSA: 720.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 53
• Rotatable Bonds: 93
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2791.27
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate?

The IUPAC name of [3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate (CID 163768755) is [3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate.

What is the SMILES notation for [3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate?

The canonical SMILES for [3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate is C=CC(=C)OCC(C)(COC(=O)C=C)CC(=O)OC(C)COC(=O)C(C)(C)CC.C=CC(=C)OCCNC(=O)OCC(O)COC(=O)C(C)(C)CC.C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OC(C)COC(=O)C(C)(C)CC.C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OC(CC)COC(=O)C(C)(C)CC.C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCC(C)(COC(=O)C=C)CC(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCNC(=O)OCCCCCC(=O)OCCOC(=O)C(C)(C)CC.

What is the InChIKey of [3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate?

The InChIKey is MEPWHRBQDYYYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O8.C22H34O7.C21H32O8.C20H33NO8.2C20H30O8.C16H27NO6/c1-8-16(13-27-20(26)21(5,6)11-4)30-19(25)12-22(7,14-28-17(23)9-2)15-29-18(24)10-3;1-9-16(4)27-14-22(8,15-28-18(23)10-2)12-19(24)29-17(5)13-26-20(25)21(6,7)11-3;1-8-16(22)27-13-21(7,14-28-17(23)9-2)11-18(24)29-15(4)12-26-19(25)20(5,6)10-3;1-5-16(22)26-13-11-21-19(25)29-12-9-7-8-10-17(23)27-14-15-28-18(24)20(3,4)6-2;2*1-7-15(21)27-13-20(6,14-28-16(22)8-2)12-17(23)25-10-11-26-18(24)19(4,5)9-3;1-6-12(3)21-9-8-17-15(20)23-11-13(18)10-22-14(19)16(4,5)7-2/h9-10,16H,2-3,8,11-15H2,1,4-7H3;9-10,17H,1-2,4,11-15H2,3,5-8H3;8-9,15H,1-2,10-14H2,3-7H3;5H,1,6-15H2,2-4H3,(H,21,25);2*7-8H,1-2,9-14H2,3-6H3;6,13,18H,1,3,7-11H2,2,4-5H3,(H,17,20).

What are the key properties of [3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate?

[3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate has a molecular weight of 2791.27 g/mol, XLogP of 18.66, 93 rotatable bonds, 3 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate is sourced from PubChem (CID 163768755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163768755 — identifiers, structure, computed properties (public domain)

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