5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate

C34H42O10 — CID 155108037

About 5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate

5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate (PubChem CID 155108037) has the molecular formula C34H42O10 and a molecular weight of 610.70 g/mol. Its IUPAC name is 5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate.

Molecular Properties

• Compound Name: 5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
• PubChem CID: 155108037
• Molecular Formula: C34H42O10
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.28
• IUPAC Name: 5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
• SMILES: C=C(C)C(=O)OC(COC(=O)C(C)(C)CC(=C)C(=O)OCC(COc1ccccc1)OC(O)C(=C)C)COc1ccccc1
• InChI: InChI=1S/C34H42O10/c1-23(2)30(35)43-28(19-39-26-14-10-8-11-15-26)21-41-32(37)25(5)18-34(6,7)33(38)42-22-29(44-31(36)24(3)4)20-40-27-16-12-9-13-17-27/h8-17,28-30,35H,1,3,5,18-22H2,2,4,6-7H3
• InChIKey: XQUADEFWCZMJJS-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate?

The IUPAC name of 5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate (CID 155108037) is 5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate.

What is the SMILES notation for 5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate?

The canonical SMILES for 5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate is C=C(C)C(=O)OC(COC(=O)C(C)(C)CC(=C)C(=O)OCC(COc1ccccc1)OC(O)C(=C)C)COc1ccccc1.

What is the InChIKey of 5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate?

The InChIKey is XQUADEFWCZMJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O10/c1-23(2)30(35)43-28(19-39-26-14-10-8-11-15-26)21-41-32(37)25(5)18-34(6,7)33(38)42-22-29(44-31(36)24(3)4)20-40-27-16-12-9-13-17-27/h8-17,28-30,35H,1,3,5,18-22H2,2,4,6-7H3.

What are the key properties of 5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate?

5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate has a molecular weight of 610.70 g/mol, XLogP of 4.97, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate is sourced from PubChem (CID 155108037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).