3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione

C12H10O6 — CID 134859626

IUPAC3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione
SMILESCC1=C(CCC2=C(C)C(=O)OC2=O)C(=O)OC1=O
InChIInChI=1S/C12H10O6/c1-5-7(11(15)17-9(5)13)3-4-8-6(2)10(14)18-12(8)16/h3-4H2,1-2H3
InChIKeyLSUJPNXZRULYLE-UHFFFAOYSA-N
MW250.21 g/mol
LogP0.57
Rot. Bonds3

About 3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione

3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione (PubChem CID 134859626) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is 3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione
PubChem CID134859626
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione
SMILESCC1=C(CCC2=C(C)C(=O)OC2=O)C(=O)OC1=O
InChIInChI=1S/C12H10O6/c1-5-7(11(15)17-9(5)13)3-4-8-6(2)10(14)18-12(8)16/h3-4H2,1-2H3
InChIKeyLSUJPNXZRULYLE-UHFFFAOYSA-N
XLogP0.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
2-Hexyl-3-methylmaleic anhydride
CID 11127184
1,2-Dimethyl cyclobut-1-ene-1,2-dicarboxylate
CID 317455
3-Methyl-4-propyl-2,5-furandione
CID 580987
3-butyl-2(5H)-furanone
CID 11768654
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
3,4-Hexanofuran-2,5-dione
CID 88024514
3-Methyl-4-pentylfuran-2,5-dione
CID 76319690
Tyromycin A
CID 132358
Skeletocutin E
CID 10598120
Ficifuranone A
CID 139584106
Skeletocutin M
CID 146683548

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione?
The IUPAC name of 3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione (CID 134859626) is 3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione.
What is the SMILES notation for 3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione?
The canonical SMILES for 3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione is CC1=C(CCC2=C(C)C(=O)OC2=O)C(=O)OC1=O.
What is the InChIKey of 3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione?
The InChIKey is LSUJPNXZRULYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c1-5-7(11(15)17-9(5)13)3-4-8-6(2)10(14)18-12(8)16/h3-4H2,1-2H3.
What are the key properties of 3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione?
3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione has a molecular weight of 250.21 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(4-methyl-2,5-dioxofuran-3-yl)ethyl]furan-2,5-dione is sourced from PubChem (CID 134859626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).