6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate

C33H44N2O3 — CID 140509698

IUPAC6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
SMILESC=COCCCCCCOC(=O)C1CC(C#CC2CCC(C#N)CC2)CCC1C#CC1CCC(C#N)CC1
InChIInChI=1S/C33H44N2O3/c1-2-37-21-5-3-4-6-22-38-33(36)32-23-28(12-7-26-8-13-29(24-34)14-9-26)18-20-31(32)19-17-27-10-15-30(25-35)16-11-27/h2,26-32H,1,3-6,8-11,13-16,18,20-23H2
InChIKeyXUHWGTXUFHYIQU-UHFFFAOYSA-N
MW516.73 g/mol
LogP6.95
Rot. Bonds9

About 6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate

6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate (PubChem CID 140509698) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is 6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
PubChem CID140509698
Molecular FormulaC33H44N2O3
Molecular Weight516.73 g/mol
Exact Mass516.34
IUPAC Name6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
SMILESC=COCCCCCCOC(=O)C1CC(C#CC2CCC(C#N)CC2)CCC1C#CC1CCC(C#N)CC1
InChIInChI=1S/C33H44N2O3/c1-2-37-21-5-3-4-6-22-38-33(36)32-23-28(12-7-26-8-13-29(24-34)14-9-26)18-20-31(32)19-17-27-10-15-30(25-35)16-11-27/h2,26-32H,1,3-6,8-11,13-16,18,20-23H2
InChIKeyXUHWGTXUFHYIQU-UHFFFAOYSA-N
XLogP6.95
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509642
butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509744
undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509705
4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate
CID 140509816
2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509641
tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate
CID 58220517
bis(6-ethenoxyhexyl) pentanedioate
CID 90256894
1,16-bis(ethenoxy)hexadecane
CID 19877850
1,9-bis(ethenoxy)nonane
CID 21044784
14-ethenoxytetradecan-1-ol
CID 139931182
2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate
CID 70531981
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810

Frequently Asked Questions

What is the IUPAC name of 6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The IUPAC name of 6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate (CID 140509698) is 6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The canonical SMILES for 6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate is C=COCCCCCCOC(=O)C1CC(C#CC2CCC(C#N)CC2)CCC1C#CC1CCC(C#N)CC1.
What is the InChIKey of 6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The InChIKey is XUHWGTXUFHYIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-2-37-21-5-3-4-6-22-38-33(36)32-23-28(12-7-26-8-13-29(24-34)14-9-26)18-20-31(32)19-17-27-10-15-30(25-35)16-11-27/h2,26-32H,1,3-6,8-11,13-16,18,20-23H2.
What are the key properties of 6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate has a molecular weight of 516.73 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140509698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).