1-ethynyl-1-methoxy-4,4-dimethylcyclohexane

C11H18O — CID 162728595

IUPAC1-ethynyl-1-methoxy-4,4-dimethylcyclohexane
SMILESC#CC1(OC)CCC(C)(C)CC1
InChIInChI=1S/C11H18O/c1-5-11(12-4)8-6-10(2,3)7-9-11/h1H,6-9H2,2-4H3
InChIKeyBYKOVCFOTSYPGX-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.61
Rot. Bonds1

About 1-ethynyl-1-methoxy-4,4-dimethylcyclohexane

1-ethynyl-1-methoxy-4,4-dimethylcyclohexane (PubChem CID 162728595) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1-ethynyl-1-methoxy-4,4-dimethylcyclohexane.

Molecular Properties

Compound Name1-ethynyl-1-methoxy-4,4-dimethylcyclohexane
PubChem CID162728595
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1-ethynyl-1-methoxy-4,4-dimethylcyclohexane
SMILESC#CC1(OC)CCC(C)(C)CC1
InChIInChI=1S/C11H18O/c1-5-11(12-4)8-6-10(2,3)7-9-11/h1H,6-9H2,2-4H3
InChIKeyBYKOVCFOTSYPGX-UHFFFAOYSA-N
XLogP2.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethynyl-1-methoxy-4,4-dimethylcyclohexane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-1-methoxy-4,4-dimethylcyclohexane?
The IUPAC name of 1-ethynyl-1-methoxy-4,4-dimethylcyclohexane (CID 162728595) is 1-ethynyl-1-methoxy-4,4-dimethylcyclohexane.
What is the SMILES notation for 1-ethynyl-1-methoxy-4,4-dimethylcyclohexane?
The canonical SMILES for 1-ethynyl-1-methoxy-4,4-dimethylcyclohexane is C#CC1(OC)CCC(C)(C)CC1.
What is the InChIKey of 1-ethynyl-1-methoxy-4,4-dimethylcyclohexane?
The InChIKey is BYKOVCFOTSYPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-5-11(12-4)8-6-10(2,3)7-9-11/h1H,6-9H2,2-4H3.
What are the key properties of 1-ethynyl-1-methoxy-4,4-dimethylcyclohexane?
1-ethynyl-1-methoxy-4,4-dimethylcyclohexane has a molecular weight of 166.26 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-1-methoxy-4,4-dimethylcyclohexane is sourced from PubChem (CID 162728595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).