methyl 2-(2-cyclohexylethynyl)benzoate

C16H18O2 — CID 50900175

IUPACmethyl 2-(2-cyclohexylethynyl)benzoate
SMILESCOC(=O)c1ccccc1C#CC1CCCCC1
InChIInChI=1S/C16H18O2/c1-18-16(17)15-10-6-5-9-14(15)12-11-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8H2,1H3
InChIKeyHHJWQEPDQHKEDE-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.40
Rot. Bonds1

About methyl 2-(2-cyclohexylethynyl)benzoate

methyl 2-(2-cyclohexylethynyl)benzoate (PubChem CID 50900175) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 2-(2-cyclohexylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-cyclohexylethynyl)benzoate
PubChem CID50900175
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Namemethyl 2-(2-cyclohexylethynyl)benzoate
SMILESCOC(=O)c1ccccc1C#CC1CCCCC1
InChIInChI=1S/C16H18O2/c1-18-16(17)15-10-6-5-9-14(15)12-11-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8H2,1H3
InChIKeyHHJWQEPDQHKEDE-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-(2-cyclohexylethynyl)benzoate 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

[2-(2-cyclohexylethynyl)phenyl] acetate
CID 57017537
methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate
CID 19007686
1-(2-cyclohexylethynyl)-2-methylbenzene
CID 154717619
methyl 2-cyclohexyloxybenzoate
CID 11345342
ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate
CID 143533135
methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate
CID 123311299
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
N-[2-(2-cyclohexylethynyl)phenyl]-3-phenylprop-2-ynamide
CID 11290358
methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate
CID 162778588
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyclohexylethynyl)benzoate?
The IUPAC name of methyl 2-(2-cyclohexylethynyl)benzoate (CID 50900175) is methyl 2-(2-cyclohexylethynyl)benzoate.
What is the SMILES notation for methyl 2-(2-cyclohexylethynyl)benzoate?
The canonical SMILES for methyl 2-(2-cyclohexylethynyl)benzoate is COC(=O)c1ccccc1C#CC1CCCCC1.
What is the InChIKey of methyl 2-(2-cyclohexylethynyl)benzoate?
The InChIKey is HHJWQEPDQHKEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-18-16(17)15-10-6-5-9-14(15)12-11-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8H2,1H3.
What are the key properties of methyl 2-(2-cyclohexylethynyl)benzoate?
methyl 2-(2-cyclohexylethynyl)benzoate has a molecular weight of 242.32 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyclohexylethynyl)benzoate is sourced from PubChem (CID 50900175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).