(2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate

C12H18O4 — CID 118262948

IUPAC(2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1=C(C)OC(C)C1=O
InChIInChI=1S/C12H18O4/c1-6-12(4,5)11(14)16-10-8(3)15-7(2)9(10)13/h7H,6H2,1-5H3
InChIKeyJBLRYUHNWUKQCM-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.19
Rot. Bonds3

About (2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate

(2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate (PubChem CID 118262948) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate
PubChem CID118262948
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1=C(C)OC(C)C1=O
InChIInChI=1S/C12H18O4/c1-6-12(4,5)11(14)16-10-8(3)15-7(2)9(10)13/h7H,6H2,1-5H3
InChIKeyJBLRYUHNWUKQCM-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dimethyl-4-oxofuran-3-yl) ethyl carbonate
CID 14297379
2,5-dimethyl-4-(2-propoxyethoxy)furan-3-one
CID 118248588
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate
CID 59566556
(2-methyl-2-trimethylsilylpropyl) 2,2-dimethylbutanoate
CID 59893089
[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473202
(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 59653727
(2-ethyl-5-methyl-4-oxofuran-3-yl) butanoate
CID 21465715
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
(4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate
CID 59815491
(3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 118546509

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate (CID 118262948) is (2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1=C(C)OC(C)C1=O.
What is the InChIKey of (2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate?
The InChIKey is JBLRYUHNWUKQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-12(4,5)11(14)16-10-8(3)15-7(2)9(10)13/h7H,6H2,1-5H3.
What are the key properties of (2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate?
(2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate has a molecular weight of 226.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 118262948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).