1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate

C58H76O16 — CID 140912176

About 1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate

1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 140912176) has the molecular formula C58H76O16 and a molecular weight of 1029.23 g/mol. Its IUPAC name is 1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 140912176
• Molecular Formula: C58H76O16
• Molecular Weight: 1029.23 g/mol
• Exact Mass: 1028.51
• IUPAC Name: 1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2c(C)c(C)c(OC(=O)C3CCC(C(=O)Oc4c(C)c(C)c(OC(=O)C5CCC(C(=O)OCCCCOC(=O)C=C)CC5)c(C)c4C)CC3)c(C)c2C)CC1
• InChI: InChI=1S/C58H76O16/c1-11-47(59)67-29-13-15-31-69-53(61)41-17-21-43(22-18-41)55(63)71-49-33(3)37(7)51(38(8)34(49)4)73-57(65)45-25-27-46(28-26-45)58(66)74-52-39(9)35(5)50(36(6)40(52)10)72-56(64)44-23-19-42(20-24-44)54(62)70-32-16-14-30-68-48(60)12-2/h11-12,41-46H,1-2,13-32H2,3-10H3
• InChIKey: RKGRUGNMUIUHAD-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 210.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.23
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate (CID 140912176) is 1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2c(C)c(C)c(OC(=O)C3CCC(C(=O)Oc4c(C)c(C)c(OC(=O)C5CCC(C(=O)OCCCCOC(=O)C=C)CC5)c(C)c4C)CC3)c(C)c2C)CC1.

What is the InChIKey of 1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is RKGRUGNMUIUHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76O16/c1-11-47(59)67-29-13-15-31-69-53(61)41-17-21-43(22-18-41)55(63)71-49-33(3)37(7)51(38(8)34(49)4)73-57(65)45-25-27-46(28-26-45)58(66)74-52-39(9)35(5)50(36(6)40(52)10)72-56(64)44-23-19-42(20-24-44)54(62)70-32-16-14-30-68-48(60)12-2/h11-12,41-46H,1-2,13-32H2,3-10H3.

What are the key properties of 1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?

1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1029.23 g/mol, XLogP of 10.00, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 140912176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).