1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane

C17H28 — CID 19984734

IUPAC1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
SMILESCCC1CCC(C#CC2CCC(C)CC2)CC1
InChIInChI=1S/C17H28/c1-3-15-8-10-17(11-9-15)13-12-16-6-4-14(2)5-7-16/h14-17H,3-11H2,1-2H3
InChIKeyMBUMARXYSIAROI-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.03
Rot. Bonds1

About 1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane

1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane (PubChem CID 19984734) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane.

Molecular Properties

Compound Name1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
PubChem CID19984734
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
SMILESCCC1CCC(C#CC2CCC(C)CC2)CC1
InChIInChI=1S/C17H28/c1-3-15-8-10-17(11-9-15)13-12-16-6-4-14(2)5-7-16/h14-17H,3-11H2,1-2H3
InChIKeyMBUMARXYSIAROI-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.03
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-ethyl-4-methylcyclohexane;pentane
CID 159787850
1-ethyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850420
1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
CID 19985073
4-ethyl-1,7-dimethylcyclododecane
CID 123234850
1-[(4-ethylcyclohexyl)methyl]-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexane;methane
CID 160789108
1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
CID 145484566
1-ethyl-4-methylcyclohexane;2-methylprop-1-ene
CID 154678997
1-ethyl-4-methylcyclooctane;methane
CID 159989571
methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 160901887
1,4-diethylcyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexane
CID 163450163
1-(2-cyclohexylethyl)-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane;rutherfordium
CID 58650738
ethanamine;ethylcyclopropane
CID 70018487

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane?
The IUPAC name of 1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane (CID 19984734) is 1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane.
What is the SMILES notation for 1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane?
The canonical SMILES for 1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane is CCC1CCC(C#CC2CCC(C)CC2)CC1.
What is the InChIKey of 1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane?
The InChIKey is MBUMARXYSIAROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-3-15-8-10-17(11-9-15)13-12-16-6-4-14(2)5-7-16/h14-17H,3-11H2,1-2H3.
What are the key properties of 1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane?
1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane has a molecular weight of 232.41 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane is sourced from PubChem (CID 19984734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).