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

C23H40 — CID 19985073

IUPAC1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
SMILESCCCCCCCC1CCC(C#CC2CCC(CC)CC2)CC1
InChIInChI=1S/C23H40/c1-3-5-6-7-8-9-21-14-16-23(17-15-21)19-18-22-12-10-20(4-2)11-13-22/h20-23H,3-17H2,1-2H3
InChIKeyOPWPDZRZBPLJAV-UHFFFAOYSA-N
MW316.57 g/mol
LogP7.37
Rot. Bonds7

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

1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane (PubChem CID 19985073) has the molecular formula C23H40 and a molecular weight of 316.57 g/mol. Its IUPAC name is 1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane.

Molecular Properties

Compound Name1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
PubChem CID19985073
Molecular FormulaC23H40
Molecular Weight316.57 g/mol
Exact Mass316.31
IUPAC Name1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
SMILESCCCCCCCC1CCC(C#CC2CCC(CC)CC2)CC1
InChIInChI=1S/C23H40/c1-3-5-6-7-8-9-21-14-16-23(17-15-21)19-18-22-12-10-20(4-2)11-13-22/h20-23H,3-17H2,1-2H3
InChIKeyOPWPDZRZBPLJAV-UHFFFAOYSA-N
XLogP7.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.57
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethyl-4-[2-(4-heptylcyclohexyl)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-ethyl-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexane
CID 14227509
1-pentyl-4-prop-1-ynylcyclohexane
CID 90984022
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424985
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
1-ethyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 19984734

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane?
The IUPAC name of 1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane (CID 19985073) is 1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane.
What is the SMILES notation for 1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane?
The canonical SMILES for 1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane is CCCCCCCC1CCC(C#CC2CCC(CC)CC2)CC1.
What is the InChIKey of 1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane?
The InChIKey is OPWPDZRZBPLJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40/c1-3-5-6-7-8-9-21-14-16-23(17-15-21)19-18-22-12-10-20(4-2)11-13-22/h20-23H,3-17H2,1-2H3.
What are the key properties of 1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane?
1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane has a molecular weight of 316.57 g/mol, XLogP of 7.37, 7 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-heptylcyclohexyl)ethynyl]cyclohexane is sourced from PubChem (CID 19985073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).