1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one

C12H20O2 — CID 114622545

IUPAC1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C12H20O2/c1-6-7-10(13)9-8-11(2,3)14-12(9,4)5/h6,9H,1,7-8H2,2-5H3
InChIKeyKTNZGXYCPWUBTL-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds3

About 1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one

1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one (PubChem CID 114622545) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one
PubChem CID114622545
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C12H20O2/c1-6-7-10(13)9-8-11(2,3)14-12(9,4)5/h6,9H,1,7-8H2,2-5H3
InChIKeyKTNZGXYCPWUBTL-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethylcyclopropyl)but-3-en-1-one
CID 107003815
2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
CID 114622416
2-(1-aminocyclobutyl)-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
CID 114624678
2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
CID 103447272
3-(ethylamino)-1-(2,2,5,5-tetramethyloxolan-3-yl)butan-1-one
CID 114624606
2-(2-methylphenyl)-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
CID 114622364
2-hydroxy-1-(2,2,5,5-tetramethyloxolan-3-yl)propan-1-one
CID 103451300
1-(2,2,5,5-tetramethyloxolan-3-yl)-2-thiophen-2-ylethanone
CID 114622374
2-(2-fluorophenyl)-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
CID 114622360
2-ethyl-2-methoxy-1-(2,2,5,5-tetramethyloxolan-3-yl)butan-1-one
CID 114622560
2,3-dimethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)butan-1-one
CID 115813931
cyclopentyl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
CID 114622352

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one?
The IUPAC name of 1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one (CID 114622545) is 1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one.
What is the SMILES notation for 1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one?
The canonical SMILES for 1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one is C=CCC(=O)C1CC(C)(C)OC1(C)C.
What is the InChIKey of 1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one?
The InChIKey is KTNZGXYCPWUBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-7-10(13)9-8-11(2,3)14-12(9,4)5/h6,9H,1,7-8H2,2-5H3.
What are the key properties of 1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one?
1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one is sourced from PubChem (CID 114622545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).