1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane

C20H34 — CID 145484566

IUPAC1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
SMILESCCCC1CCC(C#CC2CCC(CCC)CC2)CC1
InChIInChI=1S/C20H34/c1-3-5-17-7-11-19(12-8-17)15-16-20-13-9-18(6-4-2)10-14-20/h17-20H,3-14H2,1-2H3
InChIKeyIYJCDDJGROEOIP-UHFFFAOYSA-N
MW274.49 g/mol
LogP6.20
Rot. Bonds4

About 1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane

1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane (PubChem CID 145484566) has the molecular formula C20H34 and a molecular weight of 274.49 g/mol. Its IUPAC name is 1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane.

Molecular Properties

Compound Name1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
PubChem CID145484566
Molecular FormulaC20H34
Molecular Weight274.49 g/mol
Exact Mass274.27
IUPAC Name1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
SMILESCCCC1CCC(C#CC2CCC(CCC)CC2)CC1
InChIInChI=1S/C20H34/c1-3-5-17-7-11-19(12-8-17)15-16-20-13-9-18(6-4-2)10-14-20/h17-20H,3-14H2,1-2H3
InChIKeyIYJCDDJGROEOIP-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.49
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
CID 19985111
1-propyl-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424873
ethane;propane;propylcyclopropane
CID 145406182
1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
CID 19985073
1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 19984734
1,4-dipropylcyclohexane;pentane
CID 90867354
1-pentyl-4-prop-1-ynylcyclohexane
CID 90984022
2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19984733
pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376296
1-(2-cyclohexylethyl)-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane;rutherfordium
CID 58650738
1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424985
1-(2-cyclohexylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane
CID 70430254

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane?
The IUPAC name of 1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane (CID 145484566) is 1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane.
What is the SMILES notation for 1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane?
The canonical SMILES for 1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane is CCCC1CCC(C#CC2CCC(CCC)CC2)CC1.
What is the InChIKey of 1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane?
The InChIKey is IYJCDDJGROEOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34/c1-3-5-17-7-11-19(12-8-17)15-16-20-13-9-18(6-4-2)10-14-20/h17-20H,3-14H2,1-2H3.
What are the key properties of 1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane?
1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane has a molecular weight of 274.49 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane is sourced from PubChem (CID 145484566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).