8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate

C44H65NO9 — CID 155301701

IUPAC8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate
SMILESC=CC(=O)OCCCCCCCCOC(=O)c1ccc(N(C)C(=O)C2CCC(C3CCC(C(=O)OCCCCCCCCOC(=O)C=C)CC3)CC2)cc1
InChIInChI=1S/C44H65NO9/c1-4-40(46)51-30-14-10-6-8-12-16-32-53-43(49)37-24-20-35(21-25-37)34-18-22-36(23-19-34)42(48)45(3)39-28-26-38(27-29-39)44(50)54-33-17-13-9-7-11-15-31-52-41(47)5-2/h4-5,26-29,34-37H,1-2,6-25,30-33H2,3H3
InChIKeyFYSRMZOJZZBXPE-UHFFFAOYSA-N
MW752.00 g/mol
LogP9.10
Rot. Bonds25

About 8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate

8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate (PubChem CID 155301701) has the molecular formula C44H65NO9 and a molecular weight of 752.00 g/mol. Its IUPAC name is 8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Name8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate
PubChem CID155301701
Molecular FormulaC44H65NO9
Molecular Weight752.00 g/mol
Exact Mass751.47
IUPAC Name8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate
SMILESC=CC(=O)OCCCCCCCCOC(=O)c1ccc(N(C)C(=O)C2CCC(C3CCC(C(=O)OCCCCCCCCOC(=O)C=C)CC3)CC2)cc1
InChIInChI=1S/C44H65NO9/c1-4-40(46)51-30-14-10-6-8-12-16-32-53-43(49)37-24-20-35(21-25-37)34-18-22-36(23-19-34)42(48)45(3)39-28-26-38(27-29-39)44(50)54-33-17-13-9-7-11-15-31-52-41(47)5-2/h4-5,26-29,34-37H,1-2,6-25,30-33H2,3H3
InChIKeyFYSRMZOJZZBXPE-UHFFFAOYSA-N
XLogP9.10
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.00
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083
4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974
4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methylbenzoate
CID 118410284
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529953
[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate
CID 146233877
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
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 146262477
2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate
CID 162697574
4-O-(4-fluorophenyl) 1-O-[4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate;4-O-(2-methylphenyl) 1-O-[4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] 1-O-phenyl cyclohexane-1,4-dicarboxylate;1-O-phenyl 4-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;1-O-phenyl 4-O-[4-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;1-O-phenyl 4-O-[4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate;1-O-phenyl 4-O-[4-(6-prop-2-enoyloxyhexoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;1-O-phenyl 4-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;2-prop-2-enoyloxyethyl 4-(4-phenoxycarbonylcyclohexyl)cyclohexane-1-carboxylate;3-prop-2-enoyloxypropyl 4-(4-phenoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 165047628

Frequently Asked Questions

What is the IUPAC name of 8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of 8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate (CID 155301701) is 8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for 8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for 8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate is C=CC(=O)OCCCCCCCCOC(=O)c1ccc(N(C)C(=O)C2CCC(C3CCC(C(=O)OCCCCCCCCOC(=O)C=C)CC3)CC2)cc1.
What is the InChIKey of 8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate?
The InChIKey is FYSRMZOJZZBXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65NO9/c1-4-40(46)51-30-14-10-6-8-12-16-32-53-43(49)37-24-20-35(21-25-37)34-18-22-36(23-19-34)42(48)45(3)39-28-26-38(27-29-39)44(50)54-33-17-13-9-7-11-15-31-52-41(47)5-2/h4-5,26-29,34-37H,1-2,6-25,30-33H2,3H3.
What are the key properties of 8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate?
8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate has a molecular weight of 752.00 g/mol, XLogP of 9.10, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-enoyloxyoctyl 4-[methyl-[4-[4-(8-prop-2-enoyloxyoctoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 155301701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).