[4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate

C35H34O11 — CID 134548222

About [4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate

[4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate (PubChem CID 134548222) has the molecular formula C35H34O11 and a molecular weight of 630.65 g/mol. Its IUPAC name is [4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
• PubChem CID: 134548222
• Molecular Formula: C35H34O11
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.21
• IUPAC Name: [4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
• SMILES: C=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(O)C=C)cc3)cc2)cc1OC(=O)C=C
• InChI: InChI=1S/C35H34O11/c1-4-31(36)42-22-10-8-7-9-21-41-26-14-11-24(12-15-26)34(39)43-27-16-18-28(19-17-27)44-35(40)25-13-20-29(45-32(37)5-2)30(23-25)46-33(38)6-3/h4-6,11-20,23,31,36H,1-3,7-10,21-22H2
• InChIKey: RYYNYSDMVDARPU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate?

The IUPAC name of [4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate (CID 134548222) is [4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate.

What is the SMILES notation for [4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate?

The canonical SMILES for [4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate is C=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(O)C=C)cc3)cc2)cc1OC(=O)C=C.

What is the InChIKey of [4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate?

The InChIKey is RYYNYSDMVDARPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O11/c1-4-31(36)42-22-10-8-7-9-21-41-26-14-11-24(12-15-26)34(39)43-27-16-18-28(19-17-27)44-35(40)25-13-20-29(45-32(37)5-2)30(23-25)46-33(38)6-3/h4-6,11-20,23,31,36H,1-3,7-10,21-22H2.

What are the key properties of [4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate?

[4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate has a molecular weight of 630.65 g/mol, XLogP of 5.77, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate is sourced from PubChem (CID 134548222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).