2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate

C17H22O3S — CID 15752897

IUPAC2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESC#CC(C)(C)OC(=O)C(O)(c1cccs1)C1CCCCC1
InChIInChI=1S/C17H22O3S/c1-4-16(2,3)20-15(18)17(19,14-11-8-12-21-14)13-9-6-5-7-10-13/h1,8,11-13,19H,5-7,9-10H2,2-3H3
InChIKeyVHAJKARKCPAZHD-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.47
Rot. Bonds4

About 2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate

2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 15752897) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID15752897
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESC#CC(C)(C)OC(=O)C(O)(c1cccs1)C1CCCCC1
InChIInChI=1S/C17H22O3S/c1-4-16(2,3)20-15(18)17(19,14-11-8-12-21-14)13-9-6-5-7-10-13/h1,8,11-13,19H,5-7,9-10H2,2-3H3
InChIKeyVHAJKARKCPAZHD-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 14985794
prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 19817183
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride
CID 19817175
2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 15752893
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 131882697
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;methane
CID 159400023
[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 102601409
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 70004011
7-azaspiro[3.5]nonan-2-yl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 122689779
(3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 25031472
[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151254
benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 11684216

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of 2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate (CID 15752897) is 2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for 2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate is C#CC(C)(C)OC(=O)C(O)(c1cccs1)C1CCCCC1.
What is the InChIKey of 2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is VHAJKARKCPAZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-4-16(2,3)20-15(18)17(19,14-11-8-12-21-14)13-9-6-5-7-10-13/h1,8,11-13,19H,5-7,9-10H2,2-3H3.
What are the key properties of 2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?
2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 306.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 15752897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).