bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate

C54H52O12 — CID 175194492

About bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate

bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate (PubChem CID 175194492) has the molecular formula C54H52O12 and a molecular weight of 893.00 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate.

Molecular Properties

• Compound Name: bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate
• PubChem CID: 175194492
• Molecular Formula: C54H52O12
• Molecular Weight: 893.00 g/mol
• Exact Mass: 892.35
• IUPAC Name: bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate
• SMILES: C#Cc1ccc(COC(=O)c2cc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)ccc2OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1.c1cc2ccc1-2
• InChI: InChI=1S/C48H48O12.C6H4/c1-4-35-15-17-36(18-16-35)34-58-48(53)42-33-41(59-46(51)37-19-23-39(24-20-37)54-29-11-7-9-13-31-56-44(49)5-2)27-28-43(42)60-47(52)38-21-25-40(26-22-38)55-30-12-8-10-14-32-57-45(50)6-3;1-2-6-4-3-5(1)6/h1,5-6,15-28,33H,2-3,7-14,29-32,34H2;1-4H
• InChIKey: JSODGHVARQHVFB-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.00
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate?

The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate (CID 175194492) is bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate.

What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate?

The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate is C#Cc1ccc(COC(=O)c2cc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)ccc2OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1.c1cc2ccc1-2.

What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate?

The InChIKey is JSODGHVARQHVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48O12.C6H4/c1-4-35-15-17-36(18-16-35)34-58-48(53)42-33-41(59-46(51)37-19-23-39(24-20-37)54-29-11-7-9-13-31-56-44(49)5-2)27-28-43(42)60-47(52)38-21-25-40(26-22-38)55-30-12-8-10-14-32-57-45(50)6-3;1-2-6-4-3-5(1)6/h1,5-6,15-28,33H,2-3,7-14,29-32,34H2;1-4H.

What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate?

bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate has a molecular weight of 893.00 g/mol, XLogP of 10.47, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate is sourced from PubChem (CID 175194492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).