3-(2-methyl-3H-furan-2-yl)furan-2,5-dione

C9H8O4 — CID 154160026

IUPAC3-(2-methyl-3H-furan-2-yl)furan-2,5-dione
SMILESCC1(C2=CC(=O)OC2=O)CC=CO1
InChIInChI=1S/C9H8O4/c1-9(3-2-4-12-9)6-5-7(10)13-8(6)11/h2,4-5H,3H2,1H3
InChIKeyITZTUPJMZFISSL-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.69
Rot. Bonds1

About 3-(2-methyl-3H-furan-2-yl)furan-2,5-dione

3-(2-methyl-3H-furan-2-yl)furan-2,5-dione (PubChem CID 154160026) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-(2-methyl-3H-furan-2-yl)furan-2,5-dione.

Molecular Properties

Compound Name3-(2-methyl-3H-furan-2-yl)furan-2,5-dione
PubChem CID154160026
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name3-(2-methyl-3H-furan-2-yl)furan-2,5-dione
SMILESCC1(C2=CC(=O)OC2=O)CC=CO1
InChIInChI=1S/C9H8O4/c1-9(3-2-4-12-9)6-5-7(10)13-8(6)11/h2,4-5H,3H2,1H3
InChIKeyITZTUPJMZFISSL-UHFFFAOYSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2,6,8,12(15)-tetraene-4,13-dione
CID 162903166
(1R,6E,8E)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2,6,8,12(15)-tetraene-4,13-dione
CID 163185104
Dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 14493680
Methyl 2-ethenyl-5-(2-methoxy-2-oxoethyl)-2,3-dihydrofuran-4-carboxylate
CID 14956101
methyl (3aS,6aS)-5-(2-methoxy-2-oxoethyl)-3a,6a-dihydrofuro[3,2-b]furan-6-carboxylate
CID 101395708
methyl (3aS,6aS)-2-(2-methoxy-2-oxoethyl)-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 134900121
dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate
CID 146018832
Methyl 2-oxo-1-oxaspiro[4.5]deca-3,8-diene-6-carboxylate
CID 15721054
3-Cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid
CID 68901962
2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid
CID 70424199
Prop-2-enyl 2-(2,3-dihydrofuran-2-yl)-5-methylhexa-2,5-dienoate
CID 70599587
3-(1-Prop-2-enoxypropyl)furan-2,5-dione
CID 88834539

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3H-furan-2-yl)furan-2,5-dione?
The IUPAC name of 3-(2-methyl-3H-furan-2-yl)furan-2,5-dione (CID 154160026) is 3-(2-methyl-3H-furan-2-yl)furan-2,5-dione.
What is the SMILES notation for 3-(2-methyl-3H-furan-2-yl)furan-2,5-dione?
The canonical SMILES for 3-(2-methyl-3H-furan-2-yl)furan-2,5-dione is CC1(C2=CC(=O)OC2=O)CC=CO1.
What is the InChIKey of 3-(2-methyl-3H-furan-2-yl)furan-2,5-dione?
The InChIKey is ITZTUPJMZFISSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-9(3-2-4-12-9)6-5-7(10)13-8(6)11/h2,4-5H,3H2,1H3.
What are the key properties of 3-(2-methyl-3H-furan-2-yl)furan-2,5-dione?
3-(2-methyl-3H-furan-2-yl)furan-2,5-dione has a molecular weight of 180.16 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3H-furan-2-yl)furan-2,5-dione is sourced from PubChem (CID 154160026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).