4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate

C14H20O3 — CID 22150763

IUPAC4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate
SMILESCC(=O)OC(C)C#CC12OC1(C)CCC2(C)C
InChIInChI=1S/C14H20O3/c1-10(16-11(2)15)6-7-14-12(3,4)8-9-13(14,5)17-14/h10H,8-9H2,1-5H3
InChIKeyAMTOTWQSXDGEIP-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.29
Rot. Bonds1

About 4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate

4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate (PubChem CID 22150763) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate.

Molecular Properties

Compound Name4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate
PubChem CID22150763
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate
SMILESCC(=O)OC(C)C#CC12OC1(C)CCC2(C)C
InChIInChI=1S/C14H20O3/c1-10(16-11(2)15)6-7-14-12(3,4)8-9-13(14,5)17-14/h10H,8-9H2,1-5H3
InChIKeyAMTOTWQSXDGEIP-UHFFFAOYSA-N
XLogP2.29
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[[(1R,3S,6R)-6-[(3R)-3-acetyloxybut-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11040007
[(2R)-5-oxohex-3-yn-2-yl] acetate
CID 11804973
4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate
CID 101254388
[(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 22801677
[(2R)-5-morpholin-4-ylpent-3-yn-2-yl] acetate
CID 847500
1-(1-methylcyclohexyl)ethyl acetate
CID 140967924
1-(1-methyl-4-propan-2-ylcyclohexyl)ethyl acetate
CID 101298084
propan-2-yl acetate;hydrochloride
CID 87336432
[(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate
CID 58683376
5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate
CID 42639013
[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate
CID 11769646
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate?
The IUPAC name of 4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate (CID 22150763) is 4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate.
What is the SMILES notation for 4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate?
The canonical SMILES for 4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate is CC(=O)OC(C)C#CC12OC1(C)CCC2(C)C.
What is the InChIKey of 4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate?
The InChIKey is AMTOTWQSXDGEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(16-11(2)15)6-7-14-12(3,4)8-9-13(14,5)17-14/h10H,8-9H2,1-5H3.
What are the key properties of 4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate?
4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate has a molecular weight of 236.31 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate is sourced from PubChem (CID 22150763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).