methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate

C11H16O4 — CID 12592882

IUPACmethyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate
SMILESCOC(=O)CC1(C(C)(C)C)C=CC(=O)O1
InChIInChI=1S/C11H16O4/c1-10(2,3)11(7-9(13)14-4)6-5-8(12)15-11/h5-6H,7H2,1-4H3
InChIKeyDJRNTHUGIGLSDP-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.45
Rot. Bonds2

About methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate

methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate (PubChem CID 12592882) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate
PubChem CID12592882
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate
SMILESCOC(=O)CC1(C(C)(C)C)C=CC(=O)O1
InChIInChI=1S/C11H16O4/c1-10(2,3)11(7-9(13)14-4)6-5-8(12)15-11/h5-6H,7H2,1-4H3
InChIKeyDJRNTHUGIGLSDP-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-Ditert-butyl-5-oxofuran-2-yl)acetic acid
CID 12277334
methyl (2R)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-4-oxobutanoate
CID 12184145
diethyl (E)-6-acetyl-6-methylhept-2-enedioate
CID 14491868
Methyl 2-methyl-2-(2-methylpropyl)-5-oxofuran-3-carboxylate
CID 101497104
trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate
CID 134900407
methyl (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate
CID 5854061
Methyl 2-(2,4-ditert-butyl-5-oxofuran-2-yl)acetate
CID 12383544
methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate
CID 12508702
Methyl 2-oxo-1-oxaspiro[4.5]deca-3,8-diene-6-carboxylate
CID 15721054
tert.-butyl(1R,cis)2,2-dimethyl-3-[(Z)-2-(methoxy carbonyl)-ethenyl]-cyclopropane carboxylate
CID 13253938
(5-But-3-enyl-1-methyl-4-oxocyclopent-2-en-1-yl) acetate
CID 13517269
methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 18434885

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate?
The IUPAC name of methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate (CID 12592882) is methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate.
What is the SMILES notation for methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate?
The canonical SMILES for methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate is COC(=O)CC1(C(C)(C)C)C=CC(=O)O1.
What is the InChIKey of methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate?
The InChIKey is DJRNTHUGIGLSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-10(2,3)11(7-9(13)14-4)6-5-8(12)15-11/h5-6H,7H2,1-4H3.
What are the key properties of methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate?
methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate has a molecular weight of 212.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-tert-butyl-5-oxofuran-2-yl)acetate is sourced from PubChem (CID 12592882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).