1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate

C63H88O21 — CID 155301694

IUPAC1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate
SMILESC=CC(=O)OCC(C)(C)COC(=O)CCC(=O)OCCOC(=O)C1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5CCC(C(=O)OCCOC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)CC5)CC4)c(OC)c3)CC2)CC1
InChIInChI=1S/C63H88O21/c1-8-52(64)79-37-62(3,4)39-81-56(68)30-28-54(66)75-32-34-77-58(70)45-18-10-41(11-19-45)43-14-22-47(23-15-43)60(72)83-49-26-27-50(51(36-49)74-7)84-61(73)48-24-16-44(17-25-48)42-12-20-46(21-13-42)59(71)78-35-33-76-55(67)29-31-57(69)82-40-63(5,6)38-80-53(65)9-2/h8-9,26-27,36,41-48H,1-2,10-25,28-35,37-40H2,3-7H3
InChIKeyNXNOMIDDDVFAQF-UHFFFAOYSA-N
MW1181.38 g/mol
LogP9.06
Rot. Bonds31

About 1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate

1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate (PubChem CID 155301694) has the molecular formula C63H88O21 and a molecular weight of 1181.38 g/mol. Its IUPAC name is 1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate.

Molecular Properties

Compound Name1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate
PubChem CID155301694
Molecular FormulaC63H88O21
Molecular Weight1181.38 g/mol
Exact Mass1180.58
IUPAC Name1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate
SMILESC=CC(=O)OCC(C)(C)COC(=O)CCC(=O)OCCOC(=O)C1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5CCC(C(=O)OCCOC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)CC5)CC4)c(OC)c3)CC2)CC1
InChIInChI=1S/C63H88O21/c1-8-52(64)79-37-62(3,4)39-81-56(68)30-28-54(66)75-32-34-77-58(70)45-18-10-41(11-19-45)43-14-22-47(23-15-43)60(72)83-49-26-27-50(51(36-49)74-7)84-61(73)48-24-16-44(17-25-48)42-12-20-46(21-13-42)59(71)78-35-33-76-55(67)29-31-57(69)82-40-63(5,6)38-80-53(65)9-2/h8-9,26-27,36,41-48H,1-2,10-25,28-35,37-40H2,3-7H3
InChIKeyNXNOMIDDDVFAQF-UHFFFAOYSA-N
XLogP9.06
TPSA272.23 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.38
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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'}

Analyze 1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate with MolForge

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Related Compounds

4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 170151395
4-O-[3-methoxy-4-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 142301433
4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 169077986
4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 146370193
2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate
CID 162697574
[3-(4-prop-2-enoyloxybutanoyloxy)-4-[4-(4-prop-2-enoyloxybutyl)cyclohexanecarbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutyl)cyclohexane-1-carboxylate
CID 59702746
2-prop-2-enoyloxyethyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate
CID 122664110
4-O-[(2Z)-2-[cyano(isocyano)methylidene]-6,7-dimethyl-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162697524
1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] 4-O-[2,3,5-trimethyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912162
4-O-[(2Z)-7-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-4-yl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) 1-O-[2-[4-(4-methylcyclohexanecarbonyl)oxyphenyl]ethyl] butanedioate
CID 165059239
1-O-(4-methylphenyl) 4-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162495804
bis(4-O-[2-methoxycarbonyl-4-[4-[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate);4-O-[3-methoxycarbonyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[2-(2-prop-2-enoyloxyethoxy)ethyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-(4-prop-2-enoyloxybutoxycarbonyl)-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 159245185

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate?
The IUPAC name of 1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate (CID 155301694) is 1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate.
What is the SMILES notation for 1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate?
The canonical SMILES for 1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate is C=CC(=O)OCC(C)(C)COC(=O)CCC(=O)OCCOC(=O)C1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5CCC(C(=O)OCCOC(=O)CCC(=O)OCC(C)(C)COC(=O)C=C)CC5)CC4)c(OC)c3)CC2)CC1.
What is the InChIKey of 1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate?
The InChIKey is NXNOMIDDDVFAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H88O21/c1-8-52(64)79-37-62(3,4)39-81-56(68)30-28-54(66)75-32-34-77-58(70)45-18-10-41(11-19-45)43-14-22-47(23-15-43)60(72)83-49-26-27-50(51(36-49)74-7)84-61(73)48-24-16-44(17-25-48)42-12-20-46(21-13-42)59(71)78-35-33-76-55(67)29-31-57(69)82-40-63(5,6)38-80-53(65)9-2/h8-9,26-27,36,41-48H,1-2,10-25,28-35,37-40H2,3-7H3.
What are the key properties of 1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate?
1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate has a molecular weight of 1181.38 g/mol, XLogP of 9.06, 31 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate is sourced from PubChem (CID 155301694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).