1-ethynyl-4-(4-propylcyclohexyl)cyclohexane

C17H28 — CID 12020444

IUPAC1-ethynyl-4-(4-propylcyclohexyl)cyclohexane
SMILESC#CC1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C17H28/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h2,14-17H,3,5-13H2,1H3
InChIKeyZTZFHWXRZNMERT-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.03
Rot. Bonds3

About 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane

1-ethynyl-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 12020444) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-ethynyl-4-(4-propylcyclohexyl)cyclohexane
PubChem CID12020444
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name1-ethynyl-4-(4-propylcyclohexyl)cyclohexane
SMILESC#CC1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C17H28/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h2,14-17H,3,5-13H2,1H3
InChIKeyZTZFHWXRZNMERT-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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

4-Isopropyldicyclohexylmethane
CID 41262
1-Tert-butyl-4-ethynylcyclohexane
CID 10487233
(But-3-yn-2-yl)cyclohexane
CID 54488815
1-Cyclohexyl-1-(4-ethylcyclohexyl)ethane
CID 549955
1-Ethynyl-4-(propan-2-yl)cyclohexane
CID 121207030
4-Butyl-1,1'-bicyclohexyl
CID 18609464
1,1'-Bicyclohexyl, 4-methyl-4'-propyl-
CID 543958
1-Ethyl-4-(4-ethylcyclohexyl)cyclohexane
CID 19850408
1-(2-Fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18649830
2-Ethynyl-1,3-difluoro-5-(4-propylcyclohexyl)cyclohexane
CID 22967461
1-Propyl-4-[4-(5,5,5-trifluoropent-1-ynyl)cyclohexyl]cyclohexane
CID 54368068
1-Methyl-4-[4-(5,6,7-trifluoro-3-methylhept-1-ynyl)cyclohexyl]cyclohexane
CID 89220918

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane (CID 12020444) is 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane is C#CC1CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is ZTZFHWXRZNMERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h2,14-17H,3,5-13H2,1H3.
What are the key properties of 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane?
1-ethynyl-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 232.41 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 12020444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).