4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate

C42H54O10 — CID 134236388

IUPAC4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OC(C)CCOC(=O)CCC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C4CCC(CCCCC)CC4)cc3)CC2)cc1
InChIInChI=1S/C42H54O10/c1-4-6-7-8-30-9-11-31(12-10-30)32-17-19-36(20-18-32)51-41(46)33-13-15-34(16-14-33)42(47)52-37-23-21-35(22-24-37)50-40(45)26-25-39(44)48-28-27-29(3)49-38(43)5-2/h5,17-24,29-31,33-34H,2,4,6-16,25-28H2,1,3H3
InChIKeyDUWGCVPYUVVXML-UHFFFAOYSA-N
MW718.88 g/mol
LogP8.59
Rot. Bonds18

About 4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 134236388) has the molecular formula C42H54O10 and a molecular weight of 718.88 g/mol. Its IUPAC name is 4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID134236388
Molecular FormulaC42H54O10
Molecular Weight718.88 g/mol
Exact Mass718.37
IUPAC Name4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OC(C)CCOC(=O)CCC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C4CCC(CCCCC)CC4)cc3)CC2)cc1
InChIInChI=1S/C42H54O10/c1-4-6-7-8-30-9-11-31(12-10-30)32-17-19-36(20-18-32)51-41(46)33-13-15-34(16-14-33)42(47)52-37-23-21-35(22-24-37)50-40(45)26-25-39(44)48-28-27-29(3)49-38(43)5-2/h5,17-24,29-31,33-34H,2,4,6-16,25-28H2,1,3H3
InChIKeyDUWGCVPYUVVXML-UHFFFAOYSA-N
XLogP8.59
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze 4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
4-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775589
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
CID 118100050
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 3-[3-[3-[bis[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propyl-(2-prop-2-enoyloxyethyl)amino]propyl-[3-oxo-3-[6-[4-(4-pentylcyclohexyl)phenoxy]hexoxy]propyl]amino]propanoate
CID 122380130
7-[4-(4-phenylphenyl)cyclohexyl]heptan-2-yl prop-2-enoate
CID 141004500

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 134236388) is 4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OC(C)CCOC(=O)CCC(=O)Oc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C4CCC(CCCCC)CC4)cc3)CC2)cc1.
What is the InChIKey of 4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is DUWGCVPYUVVXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O10/c1-4-6-7-8-30-9-11-31(12-10-30)32-17-19-36(20-18-32)51-41(46)33-13-15-34(16-14-33)42(47)52-37-23-21-35(22-24-37)50-40(45)26-25-39(44)48-28-27-29(3)49-38(43)5-2/h5,17-24,29-31,33-34H,2,4,6-16,25-28H2,1,3H3.
What are the key properties of 4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate?
4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 718.88 g/mol, XLogP of 8.59, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[4-oxo-4-(3-prop-2-enoyloxybutoxy)butanoyl]oxyphenyl] 1-O-[4-(4-pentylcyclohexyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 134236388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).