1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate

C53H64O19 — CID 137454171

About 1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate

1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 137454171) has the molecular formula C53H64O19 and a molecular weight of 1005.08 g/mol. Its IUPAC name is 1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 137454171
• Molecular Formula: C53H64O19
• Molecular Weight: 1005.08 g/mol
• Exact Mass: 1004.40
• IUPAC Name: 1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(=O)OCCCCOC(C)C=C)CC5)cc4C(=O)OC)CC3)c(C(=O)OC)c2)CC1
• InChI: InChI=1S/C53H64O19/c1-6-32(3)65-26-8-9-27-67-46(55)33-10-14-35(15-11-33)48(57)69-39-22-24-43(41(30-39)52(61)63-4)71-50(59)37-18-20-38(21-19-37)51(60)72-44-25-23-40(31-42(44)53(62)64-5)70-49(58)36-16-12-34(13-17-36)47(56)68-29-28-66-45(54)7-2/h6-7,22-25,30-38H,1-2,8-21,26-29H2,3-5H3
• InChIKey: RRPMXLKKCGGYLD-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 245.93 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.08
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate (CID 137454171) is 1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(=O)OCCCCOC(C)C=C)CC5)cc4C(=O)OC)CC3)c(C(=O)OC)c2)CC1.

What is the InChIKey of 1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is RRPMXLKKCGGYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64O19/c1-6-32(3)65-26-8-9-27-67-46(55)33-10-14-35(15-11-33)48(57)69-39-22-24-43(41(30-39)52(61)63-4)71-50(59)37-18-20-38(21-19-37)51(60)72-44-25-23-40(31-42(44)53(62)64-5)70-49(58)36-16-12-34(13-17-36)47(56)68-29-28-66-45(54)7-2/h6-7,22-25,30-38H,1-2,8-21,26-29H2,3-5H3.

What are the key properties of 1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?

1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1005.08 g/mol, XLogP of 7.19, 23 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 137454171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).