(2,2,4-trimethyl-5-oxofuran-3-yl) acetate

C9H12O4 — CID 23253914

IUPAC(2,2,4-trimethyl-5-oxofuran-3-yl) acetate
SMILESCC(=O)OC1=C(C)C(=O)OC1(C)C
InChIInChI=1S/C9H12O4/c1-5-7(12-6(2)10)9(3,4)13-8(5)11/h1-4H3
InChIKeyFRNNXBRRVPSPBR-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.16
Rot. Bonds1

About (2,2,4-trimethyl-5-oxofuran-3-yl) acetate

(2,2,4-trimethyl-5-oxofuran-3-yl) acetate (PubChem CID 23253914) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2,2,4-trimethyl-5-oxofuran-3-yl) acetate.

Molecular Properties

Compound Name(2,2,4-trimethyl-5-oxofuran-3-yl) acetate
PubChem CID23253914
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2,2,4-trimethyl-5-oxofuran-3-yl) acetate
SMILESCC(=O)OC1=C(C)C(=O)OC1(C)C
InChIInChI=1S/C9H12O4/c1-5-7(12-6(2)10)9(3,4)13-8(5)11/h1-4H3
InChIKeyFRNNXBRRVPSPBR-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Fluoro-4-methoxy-5,5-dimethylfuran-2(5H)-one
CID 15488152
InChI=1/C8H11FO3/c1-4-11-6-5(9)7(10)12-8(6,2)3/h4H2,1-3H
CID 15488153
3-Fluoro-5,5-dimethyl-4-propoxyfuran-2-one
CID 15488154
InChI=1/C10H15FO3/c1-9(2,3)13-7-6(11)8(12)14-10(7,4)5/h1-5H
CID 15488157
3,4,5,5-Tetramethylfuran-2-one
CID 292845
4-Methoxy-5,5-dimethylfuran-2-one
CID 12508475
3,4-Dimethyl-5-propan-2-ylidenefuran-2-one
CID 135033139
2(5H)-Furanone, 4-(acetyloxy)-3,5-dimethyl-
CID 536096
3-Acetyl-4-methoxy-5,5-dimethylfuran-2-one
CID 13032271
4-Methoxy-3,5,5-trimethylfuran-2-one
CID 10866582
ethyl (Z)-3-acetyloxy-2-methylpent-2-enoate
CID 13524183
4-Hydroxy-3,5,5-trimethylfuran-2(5H)-one
CID 54716621

Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-5-oxofuran-3-yl) acetate?
The IUPAC name of (2,2,4-trimethyl-5-oxofuran-3-yl) acetate (CID 23253914) is (2,2,4-trimethyl-5-oxofuran-3-yl) acetate.
What is the SMILES notation for (2,2,4-trimethyl-5-oxofuran-3-yl) acetate?
The canonical SMILES for (2,2,4-trimethyl-5-oxofuran-3-yl) acetate is CC(=O)OC1=C(C)C(=O)OC1(C)C.
What is the InChIKey of (2,2,4-trimethyl-5-oxofuran-3-yl) acetate?
The InChIKey is FRNNXBRRVPSPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-7(12-6(2)10)9(3,4)13-8(5)11/h1-4H3.
What are the key properties of (2,2,4-trimethyl-5-oxofuran-3-yl) acetate?
(2,2,4-trimethyl-5-oxofuran-3-yl) acetate has a molecular weight of 184.19 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-5-oxofuran-3-yl) acetate is sourced from PubChem (CID 23253914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).