undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate

C42H62N2O2 — CID 140509705

IUPACundecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC(C#CC2CCC(C3CCC(C#N)CC3)CC2)CCC1C#CC1CCC(C#N)CC1
InChIInChI=1S/C42H62N2O2/c1-2-3-4-5-6-7-8-9-10-29-46-42(45)41-30-35(20-28-40(41)27-19-33-12-15-36(31-43)16-13-33)14-11-34-17-23-38(24-18-34)39-25-21-37(32-44)22-26-39/h33-41H,2-10,12-13,15-18,20-26,28-30H2,1H3
InChIKeyIXTHVMTUOVXLKI-UHFFFAOYSA-N
MW626.97 g/mol
LogP10.57
Rot. Bonds12

About undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate

undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate (PubChem CID 140509705) has the molecular formula C42H62N2O2 and a molecular weight of 626.97 g/mol. Its IUPAC name is undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameundecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
PubChem CID140509705
Molecular FormulaC42H62N2O2
Molecular Weight626.97 g/mol
Exact Mass626.48
IUPAC Nameundecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC(C#CC2CCC(C3CCC(C#N)CC3)CC2)CCC1C#CC1CCC(C#N)CC1
InChIInChI=1S/C42H62N2O2/c1-2-3-4-5-6-7-8-9-10-29-46-42(45)41-30-35(20-28-40(41)27-19-33-12-15-36(31-43)16-13-33)14-11-34-17-23-38(24-18-34)39-25-21-37(32-44)22-26-39/h33-41H,2-10,12-13,15-18,20-26,28-30H2,1H3
InChIKeyIXTHVMTUOVXLKI-UHFFFAOYSA-N
XLogP10.57
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.97
LogP ≤ 510.57
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

butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509744
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
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
4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile
CID 57058865
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
pentadecyl cyclopropanecarboxylate
CID 560133
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
[4-(4-cyanocyclohexyl)cyclohexyl] heptanoate
CID 57187482
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
hexadecyl cyclopropanecarboxylate;silver
CID 87290012

Frequently Asked Questions

What is the IUPAC name of undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The IUPAC name of undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate (CID 140509705) is undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate.
What is the SMILES notation for undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The canonical SMILES for undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate is CCCCCCCCCCCOC(=O)C1CC(C#CC2CCC(C3CCC(C#N)CC3)CC2)CCC1C#CC1CCC(C#N)CC1.
What is the InChIKey of undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The InChIKey is IXTHVMTUOVXLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N2O2/c1-2-3-4-5-6-7-8-9-10-29-46-42(45)41-30-35(20-28-40(41)27-19-33-12-15-36(31-43)16-13-33)14-11-34-17-23-38(24-18-34)39-25-21-37(32-44)22-26-39/h33-41H,2-10,12-13,15-18,20-26,28-30H2,1H3.
What are the key properties of undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate has a molecular weight of 626.97 g/mol, XLogP of 10.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140509705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).