[2-(2-cyclohexylethynyl)phenyl] acetate

C16H18O2 — CID 57017537

IUPAC[2-(2-cyclohexylethynyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C#CC1CCCCC1
InChIInChI=1S/C16H18O2/c1-13(17)18-16-10-6-5-9-15(16)12-11-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8H2,1H3
InChIKeySZBHGKULZBJKCP-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.54
Rot. Bonds1

About [2-(2-cyclohexylethynyl)phenyl] acetate

[2-(2-cyclohexylethynyl)phenyl] acetate (PubChem CID 57017537) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is [2-(2-cyclohexylethynyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(2-cyclohexylethynyl)phenyl] acetate
PubChem CID57017537
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name[2-(2-cyclohexylethynyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C#CC1CCCCC1
InChIInChI=1S/C16H18O2/c1-13(17)18-16-10-6-5-9-15(16)12-11-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8H2,1H3
InChIKeySZBHGKULZBJKCP-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-cyclohexylethynyl)benzoate
CID 50900175
2-(2-cyclohexylethynyl)phenol
CID 57038623
[2-[2-[dimethyl(trimethylsilyl)silyl]ethynyl]phenyl] acetate
CID 100978052
1-(2-cyclohexylethynyl)-2-methylbenzene
CID 154717619
(2-cyclobutylphenyl) acetate
CID 176943294
(2-cyclohexylsulfanylphenyl) acetate
CID 10514848
methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate
CID 19007686
2-phenylethynylcyclooctane
CID 71426639
1-(2-cyclohexylethynyl)-2-[(E)-2-nitroethenyl]benzene
CID 165354043
1-(2-cyclopropylethynyl)-2-ethylbenzene
CID 130055738
[2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate
CID 11507410
(3-hydroxy-2,3-dihydro-1H-inden-4-yl) acetate
CID 19864735

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclohexylethynyl)phenyl] acetate?
The IUPAC name of [2-(2-cyclohexylethynyl)phenyl] acetate (CID 57017537) is [2-(2-cyclohexylethynyl)phenyl] acetate.
What is the SMILES notation for [2-(2-cyclohexylethynyl)phenyl] acetate?
The canonical SMILES for [2-(2-cyclohexylethynyl)phenyl] acetate is CC(=O)Oc1ccccc1C#CC1CCCCC1.
What is the InChIKey of [2-(2-cyclohexylethynyl)phenyl] acetate?
The InChIKey is SZBHGKULZBJKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-13(17)18-16-10-6-5-9-15(16)12-11-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8H2,1H3.
What are the key properties of [2-(2-cyclohexylethynyl)phenyl] acetate?
[2-(2-cyclohexylethynyl)phenyl] acetate has a molecular weight of 242.32 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyclohexylethynyl)phenyl] acetate is sourced from PubChem (CID 57017537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).