but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

C18H22O3 — CID 20689589

IUPACbut-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C18H22O3/c1-2-3-14-21-17(19)18(20,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4,6-7,10-11,16,20H,5,8-9,12-14H2,1H3
InChIKeyFSFALIWYTVSRBI-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.02
Rot. Bonds4

About but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 20689589) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Namebut-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID20689589
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namebut-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C18H22O3/c1-2-3-14-21-17(19)18(20,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4,6-7,10-11,16,20H,5,8-9,12-14H2,1H3
InChIKeyFSFALIWYTVSRBI-UHFFFAOYSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 15516893
4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 59397490
but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate
CID 175476357
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 4634
[4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 44547650
azane;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69112346
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;ethanol
CID 22348527
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
CID 129318350
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
CID 7377908

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 20689589) is but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is FSFALIWYTVSRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-2-3-14-21-17(19)18(20,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4,6-7,10-11,16,20H,5,8-9,12-14H2,1H3.
What are the key properties of but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 286.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 20689589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).