4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate

C44H64O8 — CID 122664126

IUPAC4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(OC(=O)C2CCC(C3CCC(CC)CC3)CC2)cc1OC(=O)C1CCC(C2CCC(CC)CC2)CC1
InChIInChI=1S/C44H64O8/c1-4-30-9-13-32(14-10-30)34-17-21-36(22-18-34)42(46)51-38-25-26-39(44(48)50-28-8-7-27-49-41(45)6-3)40(29-38)52-43(47)37-23-19-35(20-24-37)33-15-11-31(5-2)12-16-33/h6,25-26,29-37H,3-5,7-24,27-28H2,1-2H3
InChIKeyLDCLGCRNHRILPW-UHFFFAOYSA-N
MW720.99 g/mol
LogP10.21
Rot. Bonds15

About 4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate

4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate (PubChem CID 122664126) has the molecular formula C44H64O8 and a molecular weight of 720.99 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate
PubChem CID122664126
Molecular FormulaC44H64O8
Molecular Weight720.99 g/mol
Exact Mass720.46
IUPAC Name4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(OC(=O)C2CCC(C3CCC(CC)CC3)CC2)cc1OC(=O)C1CCC(C2CCC(CC)CC2)CC1
InChIInChI=1S/C44H64O8/c1-4-30-9-13-32(14-10-30)34-17-21-36(22-18-34)42(46)51-38-25-26-39(44(48)50-28-8-7-27-49-41(45)6-3)40(29-38)52-43(47)37-23-19-35(20-24-37)33-15-11-31(5-2)12-16-33/h6,25-26,29-37H,3-5,7-24,27-28H2,1-2H3
InChIKeyLDCLGCRNHRILPW-UHFFFAOYSA-N
XLogP10.21
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.99
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methylbenzoate
CID 118410284
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate
CID 146233877
2-prop-2-enoyloxyethyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate
CID 122664110
4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339413
4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134412904
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
bis[4-(4-butylcyclohexanecarbonyl)oxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] piperazine-1,4-dicarboxylate;bis[3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-(4-pentylcyclohexanecarbonyl)oxyphenyl] cyclohexane-1,4-dicarboxylate;bis[3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] cyclohexane-1,4-dicarboxylate;bis[4-(4-pentylcyclohexanecarbonyl)oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[4-(4-pentylcyclohexanecarbonyl)oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] piperazine-1,4-dicarboxylate
CID 165103831
4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate
CID 159463425
[3-(4-prop-2-enoyloxybutanoyloxy)-4-[4-(4-prop-2-enoyloxybutyl)cyclohexanecarbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutyl)cyclohexane-1-carboxylate
CID 59702746
1-O-[4-(4-ethylcyclohexyl)cyclohexyl] 4-O-(4-prop-2-enoyloxybutyl) 2-methoxybenzene-1,4-dicarboxylate
CID 164932631

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate?
The IUPAC name of 4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate (CID 122664126) is 4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate is C=CC(=O)OCCCCOC(=O)c1ccc(OC(=O)C2CCC(C3CCC(CC)CC3)CC2)cc1OC(=O)C1CCC(C2CCC(CC)CC2)CC1.
What is the InChIKey of 4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate?
The InChIKey is LDCLGCRNHRILPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64O8/c1-4-30-9-13-32(14-10-30)34-17-21-36(22-18-34)42(46)51-38-25-26-39(44(48)50-28-8-7-27-49-41(45)6-3)40(29-38)52-43(47)37-23-19-35(20-24-37)33-15-11-31(5-2)12-16-33/h6,25-26,29-37H,3-5,7-24,27-28H2,1-2H3.
What are the key properties of 4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate?
4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate has a molecular weight of 720.99 g/mol, XLogP of 10.21, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate is sourced from PubChem (CID 122664126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).