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

C13H22O2 — CID 103455466

IUPAC3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C13H22O2/c1-9(2)7-11(14)10-8-12(3,4)15-13(10,5)6/h7,10H,8H2,1-6H3
InChIKeyWETZJSSLRQNCCI-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.12
Rot. Bonds2

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

3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one (PubChem CID 103455466) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
PubChem CID103455466
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C13H22O2/c1-9(2)7-11(14)10-8-12(3,4)15-13(10,5)6/h7,10H,8H2,1-6H3
InChIKeyWETZJSSLRQNCCI-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-3,3-dimethyl-3a,6a-dihydro-1H-cyclopenta[c]furan-6-one
CID 134854582
Tert-butyl 4-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 135085673
1-(4-But-2-enoyloxolan-3-yl)but-2-en-1-one
CID 141530626
Tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate
CID 162705368
Tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 24773142
3-Methyl-1-(oxolan-3-yl)but-2-en-1-one
CID 79190487
(3aR,6aR)-3,3,6-trimethyl-3a,6a-dihydrocyclopenta[c]furan-1,4-dione
CID 102321136
2-Ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
CID 103447272
2-Ethyl-1-(oxolan-3-yl)but-2-en-1-one
CID 103447343
Cyclopenten-1-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
CID 103447978
Cyclohexen-1-yl-(2,2,5,5-tetramethyloxolan-3-yl)methanone
CID 103449867
(E)-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
CID 103453255

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one (CID 103455466) is 3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one is CC(C)=CC(=O)C1CC(C)(C)OC1(C)C.
What is the InChIKey of 3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one?
The InChIKey is WETZJSSLRQNCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(2)7-11(14)10-8-12(3,4)15-13(10,5)6/h7,10H,8H2,1-6H3.
What are the key properties of 3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one?
3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one is sourced from PubChem (CID 103455466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).