methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate

C11H16O5 — CID 46910368

IUPACmethyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1(O)OC(=O)C(C)=C1C
InChIInChI=1S/C11H16O5/c1-6-7(2)11(14,16-8(6)12)10(3,4)9(13)15-5/h14H,1-5H3
InChIKeyHOJBXUATNYWOTP-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.77
Rot. Bonds2

About methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate

methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate (PubChem CID 46910368) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate
PubChem CID46910368
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1(O)OC(=O)C(C)=C1C
InChIInChI=1S/C11H16O5/c1-6-7(2)11(14,16-8(6)12)10(3,4)9(13)15-5/h14H,1-5H3
InChIKeyHOJBXUATNYWOTP-UHFFFAOYSA-N
XLogP0.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Grifolaone A
CID 139584363
5-Hydroxy-3-(1-hydroxy-2-methylpropyl)-4-methyl-2(5H)-furanone
CID 10261838
Methyl 2,5-dihydroxy-2-(3-methoxy-3-oxopropyl)-4-methyl-5-propylfuran-3-carboxylate
CID 137645165
2-(2,4-Ditert-butyl-5-oxofuran-2-yl)acetic acid
CID 12277334
3-[(1R)-1-Hydroxy-2,2-dimethylpropyl]-4-methylfuran-2(5H)-one
CID 101241959
5-Hydroxy-3-[(1r)-1-hydroxy-2,2-dimethylpropyl]-4-methylfuran-2(5h)-one
CID 101241961
3-[(1s)-1-Hydroxy-2,2-dimethylpropyl]-4-methylfuran-2(5h)-one
CID 129848530
5-Hydroxy-3-[(1s)-1-hydroxy-2,2-dimethylpropyl]-4-methylfuran-2(5h)-one
CID 129848532
(1S,5S)-1,3,5,7-tetratert-butyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid
CID 14946668
2,5-Dihydro-2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid
CID 593345
2-hydroxy-4-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one
CID 101241956
2-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-2H-furan-5-one
CID 101241957

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate?
The IUPAC name of methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate (CID 46910368) is methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate is COC(=O)C(C)(C)C1(O)OC(=O)C(C)=C1C.
What is the InChIKey of methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate?
The InChIKey is HOJBXUATNYWOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-6-7(2)11(14,16-8(6)12)10(3,4)9(13)15-5/h14H,1-5H3.
What are the key properties of methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate?
methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate has a molecular weight of 228.24 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)-2-methylpropanoate is sourced from PubChem (CID 46910368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).