1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene

C63H84O20 — CID 145152172

About 1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene

1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene (PubChem CID 145152172) has the molecular formula C63H84O20 and a molecular weight of 1161.34 g/mol. Its IUPAC name is 1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene.

Molecular Properties

• Compound Name: 1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene
• PubChem CID: 145152172
• Molecular Formula: C63H84O20
• Molecular Weight: 1161.34 g/mol
• Exact Mass: 1160.56
• IUPAC Name: 1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene
• SMILES: C=CC.C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(=O)OCCCCOC=O)CC5)c(C(=O)OCC(C)CC)c4)CC3)cc2C(=O)OCC(C)CC)CC1
• InChI: InChI=1S/C60H78O20.C3H6/c1-6-38(4)35-75-59(69)48-33-46(25-27-50(48)79-57(67)44-17-13-40(14-18-44)53(63)73-31-10-9-29-71-37-61)77-55(65)42-21-23-43(24-22-42)56(66)78-47-26-28-51(49(34-47)60(70)76-36-39(5)7-2)80-58(68)45-19-15-41(16-20-45)54(64)74-32-12-11-30-72-52(62)8-3;1-3-2/h8,25-28,33-34,37-45H,3,6-7,9-24,29-32,35-36H2,1-2,4-5H3;3H,1H2,2H3
• InChIKey: SYIQYWOYBYQZKH-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 263.00 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.34
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene?

The IUPAC name of 1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene (CID 145152172) is 1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene.

What is the SMILES notation for 1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene?

The canonical SMILES for 1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene is C=CC.C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(C(=O)OCCCCOC=O)CC5)c(C(=O)OCC(C)CC)c4)CC3)cc2C(=O)OCC(C)CC)CC1.

What is the InChIKey of 1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene?

The InChIKey is SYIQYWOYBYQZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H78O20.C3H6/c1-6-38(4)35-75-59(69)48-33-46(25-27-50(48)79-57(67)44-17-13-40(14-18-44)53(63)73-31-10-9-29-71-37-61)77-55(65)42-21-23-43(24-22-42)56(66)78-47-26-28-51(49(34-47)60(70)76-36-39(5)7-2)80-58(68)45-19-15-41(16-20-45)54(64)74-32-12-11-30-72-52(62)8-3;1-3-2/h8,25-28,33-34,37-45H,3,6-7,9-24,29-32,35-36H2,1-2,4-5H3;3H,1H2,2H3.

What are the key properties of 1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene?

1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene has a molecular weight of 1161.34 g/mol, XLogP of 10.57, 30 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene is sourced from PubChem (CID 145152172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).