[3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate

C30H36O10 — CID 70177554

About [3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 70177554) has the molecular formula C30H36O10 and a molecular weight of 556.61 g/mol. Its IUPAC name is [3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
• PubChem CID: 70177554
• Molecular Formula: C30H36O10
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.23
• IUPAC Name: [3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(COC(=O)C(=C)C)OC(=O)O)cc2)cc1
• InChI: InChI=1S/C30H36O10/c1-19(2)27(32)38-16-23(31)15-36-24-11-7-21(8-12-24)30(5,6)22-9-13-25(14-10-22)37-17-26(40-29(34)35)18-39-28(33)20(3)4/h7-14,23,26,31H,1,3,15-18H2,2,4-6H3,(H,34,35)
• InChIKey: UYQVTZTVEICOMP-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate (CID 70177554) is [3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(COC(=O)C(=C)C)OC(=O)O)cc2)cc1.

What is the InChIKey of [3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?

The InChIKey is UYQVTZTVEICOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O10/c1-19(2)27(32)38-16-23(31)15-36-24-11-7-21(8-12-24)30(5,6)22-9-13-25(14-10-22)37-17-26(40-29(34)35)18-39-28(33)20(3)4/h7-14,23,26,31H,1,3,15-18H2,2,4-6H3,(H,34,35).

What are the key properties of [3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?

[3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 556.61 g/mol, XLogP of 4.43, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 70177554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).