2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane

C22H36O2 — CID 59309304

IUPAC2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane
SMILESC#CC1(OC2CCCCO2)CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C22H36O2/c1-3-7-18-9-11-19(12-10-18)20-13-15-22(4-2,16-14-20)24-21-8-5-6-17-23-21/h2,18-21H,3,5-17H2,1H3
InChIKeyKJAMEJAHVKINFU-UHFFFAOYSA-N
MW332.53 g/mol
LogP5.70
Rot. Bonds5

About 2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane

2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane (PubChem CID 59309304) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane.

Molecular Properties

Compound Name2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane
PubChem CID59309304
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane
SMILESC#CC1(OC2CCCCO2)CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C22H36O2/c1-3-7-18-9-11-19(12-10-18)20-13-15-22(4-2,16-14-20)24-21-8-5-6-17-23-21/h2,18-21H,3,5-17H2,1H3
InChIKeyKJAMEJAHVKINFU-UHFFFAOYSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane
CID 59309325
2-(1-ethynylcyclohexyl)oxyoxane
CID 14148172
1-ethynyl-4-(4-propylcyclohexyl)cyclohexan-1-ol
CID 18364504
[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate
CID 59475452
2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol
CID 89040730
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
2-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]oxane
CID 58620462
1-bromo-4-iodobenzene;2-[1-[2-(4-bromophenyl)ethynyl]-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane;1-ethynyl-4-(4-propylcyclohexyl)cyclohexan-1-ol;2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane;1-[2-[4-[2-[1-hydroxy-4-(4-propylcyclohexyl)cyclohexyl]ethynyl]phenyl]ethynyl]-4-(4-propylcyclohexyl)cyclohexan-1-ol;2-[1-[2-[4-[2-[1-(oxan-2-yloxy)-4-(4-propylcyclohexyl)cyclohexyl]ethynyl]phenyl]ethynyl]-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane;palladium;[1-[2-[4-[2-[1-(3-prop-2-enoyloxypropanoyloxy)-4-(4-propylcyclohexyl)cyclohexyl]ethynyl]phenyl]ethynyl]-4-(4-propylcyclohexyl)cyclohexyl] 3-prop-2-enoyloxypropanoate;4-(4-propylcyclohexyl)cyclohexan-1-one;4-(4-propylcyclohexyl)-1-(2-trimethylsilylethynyl)cyclohexan-1-ol;tetrakis(triphenylphosphane)
CID 162208885
1,1-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 101074767
2-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382934
1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643225

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane?
The IUPAC name of 2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane (CID 59309304) is 2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane.
What is the SMILES notation for 2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane?
The canonical SMILES for 2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane is C#CC1(OC2CCCCO2)CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane?
The InChIKey is KJAMEJAHVKINFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-3-7-18-9-11-19(12-10-18)20-13-15-22(4-2,16-14-20)24-21-8-5-6-17-23-21/h2,18-21H,3,5-17H2,1H3.
What are the key properties of 2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane?
2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane has a molecular weight of 332.53 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane is sourced from PubChem (CID 59309304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).