methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate

C11H16O4 — CID 101497104

IUPACmethyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate
SMILESCOC(=O)C1=CC(=O)OC1(C)CC(C)C
InChIInChI=1S/C11H16O4/c1-7(2)6-11(3)8(10(13)14-4)5-9(12)15-11/h5,7H,6H2,1-4H3
InChIKeyGGUMOEWVHSGUAB-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds3

About methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate

methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate (PubChem CID 101497104) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate
PubChem CID101497104
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate
SMILESCOC(=O)C1=CC(=O)OC1(C)CC(C)C
InChIInChI=1S/C11H16O4/c1-7(2)6-11(3)8(10(13)14-4)5-9(12)15-11/h5,7H,6H2,1-4H3
InChIKeyGGUMOEWVHSGUAB-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ipomeamaronolide
CID 101593496
2,3,4,5-Tetrahydro-5-methyl-5-(4-methyl-2-oxopentyl)-[2,3'-bifuran]-2'(5'H)-one, 9CI
CID 131752982
(5S,S)-5-methyl-3-(2-methylbutyl)furan-2(5H)-one
CID 16090237
(2R)-2-methyl-4-(3-methylbutyl)-2H-furan-5-one
CID 163043046
2(5H)-Furanone, 4,5,5-trimethyl-3-(3-methyl-2-methylenebutyl)-
CID 536585
1-Cyclopentene-1-carboxylic acid, 3-methyl-, 1,1-dimethylethyl ester
CID 11275400
triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
CID 15004391
Methyl 2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 46192660
Methyl 2-oxo-1-oxaspiro[4.4]non-3-ene-4-carboxylate
CID 71427742
Ethyl 5-hydroxy-5-methylcyclopentene-1-carboxylate
CID 85636826
Dimethyl 2,6-dimethyl-2-octen-1,8-dioate
CID 86015235
Methyl 2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxylate
CID 101497105

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate?
The IUPAC name of methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate (CID 101497104) is methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate is COC(=O)C1=CC(=O)OC1(C)CC(C)C.
What is the InChIKey of methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate?
The InChIKey is GGUMOEWVHSGUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(2)6-11(3)8(10(13)14-4)5-9(12)15-11/h5,7H,6H2,1-4H3.
What are the key properties of methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate?
methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate is sourced from PubChem (CID 101497104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).