[(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate

C13H18O4 — CID 10868345

IUPAC[(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC1=C(C)[C@@H](COC(=O)C(C)(C)C)OC1=O
InChIInChI=1S/C13H18O4/c1-6-9-8(2)10(17-11(9)14)7-16-12(15)13(3,4)5/h6,10H,1,7H2,2-5H3/t10-/m1/s1
InChIKeyYYKAZJOOWZWYNW-SNVBAGLBSA-N
MW238.28 g/mol
LogP2.00
Rot. Bonds3

About [(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate

[(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10868345) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10868345
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC1=C(C)[C@@H](COC(=O)C(C)(C)C)OC1=O
InChIInChI=1S/C13H18O4/c1-6-9-8(2)10(17-11(9)14)7-16-12(15)13(3,4)5/h6,10H,1,7H2,2-5H3/t10-/m1/s1
InChIKeyYYKAZJOOWZWYNW-SNVBAGLBSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10891854
(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate
CID 147288997
[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate
CID 15197336
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
(4-methylidene-5-oxooxolan-2-yl)methyl 2,2,4,4-tetramethylpentanoate
CID 163662922
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
[(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate
CID 53304975
[(1S,2S)-1-methyl-4,7-dioxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102443964
[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164468
[(2R,3S,6R)-3-(2,2-dimethylpropanoyloxy)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
CID 11782724
[(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10860183

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate (CID 10868345) is [(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate is C=CC1=C(C)[C@@H](COC(=O)C(C)(C)C)OC1=O.
What is the InChIKey of [(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YYKAZJOOWZWYNW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18O4/c1-6-9-8(2)10(17-11(9)14)7-16-12(15)13(3,4)5/h6,10H,1,7H2,2-5H3/t10-/m1/s1.
What are the key properties of [(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
[(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 238.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10868345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).