4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

C63H80O19 — CID 130281278

About 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (PubChem CID 130281278) has the molecular formula C63H80O19 and a molecular weight of 1141.31 g/mol. Its IUPAC name is 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
• PubChem CID: 130281278
• Molecular Formula: C63H80O19
• Molecular Weight: 1141.31 g/mol
• Exact Mass: 1140.53
• IUPAC Name: 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(OCCCCOC(=O)C=C)=C6CC6)CC5)c(C(=O)OCCCC)c4)CC3)cc2C(=O)OCCCC)CC1
• InChI: InChI=1S/C63H80O19/c1-5-9-33-77-62(71)50-39-48(29-31-52(50)81-60(69)46-19-17-42(18-20-46)56(41-15-16-41)75-37-13-11-35-73-54(64)7-3)79-58(67)44-25-27-45(28-26-44)59(68)80-49-30-32-53(51(40-49)63(72)78-34-10-6-2)82-61(70)47-23-21-43(22-24-47)57(66)76-38-14-12-36-74-55(65)8-4/h7-8,29-32,39-40,42-47H,3-6,9-28,33-38H2,1-2H3
• InChIKey: WLXRHUBAIUKQDT-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 245.93 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.31
LogP ≤ 5	10.97
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': 'acyclic_C=C-O', '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'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (CID 130281278) is 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(OCCCCOC(=O)C=C)=C6CC6)CC5)c(C(=O)OCCCC)c4)CC3)cc2C(=O)OCCCC)CC1.

What is the InChIKey of 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

The InChIKey is WLXRHUBAIUKQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H80O19/c1-5-9-33-77-62(71)50-39-48(29-31-52(50)81-60(69)46-19-17-42(18-20-46)56(41-15-16-41)75-37-13-11-35-73-54(64)7-3)79-58(67)44-25-27-45(28-26-44)59(68)80-49-30-32-53(51(40-49)63(72)78-34-10-6-2)82-61(70)47-23-21-43(22-24-47)57(66)76-38-14-12-36-74-55(65)8-4/h7-8,29-32,39-40,42-47H,3-6,9-28,33-38H2,1-2H3.

What are the key properties of 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 1141.31 g/mol, XLogP of 10.97, 31 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 130281278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).