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

C29H38N2O2 — CID 140509744

IUPACbutyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CC(C#CC2CCC(C#N)CC2)CCC1C#CC1CCC(C#N)CC1
InChIInChI=1S/C29H38N2O2/c1-2-3-18-33-29(32)28-19-24(9-4-22-5-10-25(20-30)11-6-22)15-17-27(28)16-14-23-7-12-26(21-31)13-8-23/h22-28H,2-3,5-8,10-13,15,17-19H2,1H3
InChIKeyJFPSAXLGGJCWQO-UHFFFAOYSA-N
MW446.64 g/mol
LogP6.03
Rot. Bonds4

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

butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate (PubChem CID 140509744) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
PubChem CID140509744
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Namebutyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CC(C#CC2CCC(C#N)CC2)CCC1C#CC1CCC(C#N)CC1
InChIInChI=1S/C29H38N2O2/c1-2-3-18-33-29(32)28-19-24(9-4-22-5-10-25(20-30)11-6-22)15-17-27(28)16-14-23-7-12-26(21-31)13-8-23/h22-28H,2-3,5-8,10-13,15,17-19H2,1H3
InChIKeyJFPSAXLGGJCWQO-UHFFFAOYSA-N
XLogP6.03
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509705
6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509698
4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509642
2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509641
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
1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate
CID 151068653
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
butyl 4-(4-cyanopiperidin-1-yl)piperidine-1-carboxylate
CID 69057256
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 135349562
2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate
CID 70531981

Frequently Asked Questions

What is the IUPAC name of butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The IUPAC name of butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate (CID 140509744) is butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The canonical SMILES for butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate is CCCCOC(=O)C1CC(C#CC2CCC(C#N)CC2)CCC1C#CC1CCC(C#N)CC1.
What is the InChIKey of butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The InChIKey is JFPSAXLGGJCWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-2-3-18-33-29(32)28-19-24(9-4-22-5-10-25(20-30)11-6-22)15-17-27(28)16-14-23-7-12-26(21-31)13-8-23/h22-28H,2-3,5-8,10-13,15,17-19H2,1H3.
What are the key properties of butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate has a molecular weight of 446.64 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140509744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).