[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate

C31H32O10 — CID 130281894

About [3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate

[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate (PubChem CID 130281894) has the molecular formula C31H32O10 and a molecular weight of 564.59 g/mol. Its IUPAC name is [3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate
• PubChem CID: 130281894
• Molecular Formula: C31H32O10
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.20
• IUPAC Name: [3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1cc(OC(=O)/C=C/c2ccc(OC(O)C(=C)C)c(OC(=O)C(=C)C)c2)cc(OC(O)C(=C)C)c1
• InChI: InChI=1S/C31H32O10/c1-17(2)28(33)38-23-14-22(15-24(16-23)39-29(34)18(3)4)37-27(32)12-10-21-9-11-25(40-30(35)19(5)6)26(13-21)41-31(36)20(7)8/h9-16,28,30,33,35H,1,3,5,7H2,2,4,6,8H3/b12-10+
• InChIKey: XLFTTXOWPUXQBD-ZRDIBKRKSA-N
• XLogP: 4.82
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate?

The IUPAC name of [3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate (CID 130281894) is [3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(OC(=O)/C=C/c2ccc(OC(O)C(=C)C)c(OC(=O)C(=C)C)c2)cc(OC(O)C(=C)C)c1.

What is the InChIKey of [3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate?

The InChIKey is XLFTTXOWPUXQBD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C31H32O10/c1-17(2)28(33)38-23-14-22(15-24(16-23)39-29(34)18(3)4)37-27(32)12-10-21-9-11-25(40-30(35)19(5)6)26(13-21)41-31(36)20(7)8/h9-16,28,30,33,35H,1,3,5,7H2,2,4,6,8H3/b12-10+.

What are the key properties of [3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate?

[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate has a molecular weight of 564.59 g/mol, XLogP of 4.82, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1-hydroxy-2-methylprop-2-enoxy)-5-[(E)-3-[4-(1-hydroxy-2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 130281894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).