2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane

C16H26 — CID 20693724

IUPAC2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane
SMILESC#CC1CC(C2CCC(C)CC2)CCC1C
InChIInChI=1S/C16H26/c1-4-14-11-16(10-7-13(14)3)15-8-5-12(2)6-9-15/h1,12-16H,5-11H2,2-3H3
InChIKeyGRGQFQMWSRNRCO-UHFFFAOYSA-N
MW218.38 g/mol
LogP4.50
Rot. Bonds1

About 2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane

2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 20693724) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane
PubChem CID20693724
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane
SMILESC#CC1CC(C2CCC(C)CC2)CCC1C
InChIInChI=1S/C16H26/c1-4-14-11-16(10-7-13(14)3)15-8-5-12(2)6-9-15/h1,12-16H,5-11H2,2-3H3
InChIKeyGRGQFQMWSRNRCO-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Ethynyl-4-(propan-2-yl)cyclohexane
CID 121207030
1-Cyclohexyl-1-(2,5-dimethyl-cyclohexyl)-ethane
CID 21197455
3,3'-Bi-p-menthane
CID 557970
2-Ethynylbicyclo[2.2.2]octane
CID 137699048
Menthylcyclohexane
CID 54132804
4,6-Dimethylbicyclohexyl
CID 147177054
1-(2-Fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18649830
2-Ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane
CID 22967461
1-(4-But-1-ynylcyclohexyl)-2-fluoro-4-methylcyclohexane
CID 164019837
1-[3-(4-Ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane
CID 166841669
2,5-Dimethyl-bicyclohexyl
CID 53765238
2,2',4,4',6,6'-Hexamethyl-1,1'-bicyclohexyl
CID 59549992

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane (CID 20693724) is 2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane is C#CC1CC(C2CCC(C)CC2)CCC1C.
What is the InChIKey of 2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is GRGQFQMWSRNRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-4-14-11-16(10-7-13(14)3)15-8-5-12(2)6-9-15/h1,12-16H,5-11H2,2-3H3.
What are the key properties of 2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane?
2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 218.38 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 20693724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).