3-(4-methyl-2,5-dioxofuran-3-yl)propanal

C8H8O4 — CID 86030869

IUPAC3-(4-methyl-2,5-dioxofuran-3-yl)propanal
SMILESCC1=C(CCC=O)C(=O)OC1=O
InChIInChI=1S/C8H8O4/c1-5-6(3-2-4-9)8(11)12-7(5)10/h4H,2-3H2,1H3
InChIKeyXNZKSUHUSKVLPB-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.37
Rot. Bonds3

About 3-(4-methyl-2,5-dioxofuran-3-yl)propanal

3-(4-methyl-2,5-dioxofuran-3-yl)propanal (PubChem CID 86030869) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-(4-methyl-2,5-dioxofuran-3-yl)propanal.

Molecular Properties

Compound Name3-(4-methyl-2,5-dioxofuran-3-yl)propanal
PubChem CID86030869
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name3-(4-methyl-2,5-dioxofuran-3-yl)propanal
SMILESCC1=C(CCC=O)C(=O)OC1=O
InChIInChI=1S/C8H8O4/c1-5-6(3-2-4-9)8(11)12-7(5)10/h4H,2-3H2,1H3
InChIKeyXNZKSUHUSKVLPB-UHFFFAOYSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
3-Methyl-4-propyl-2,5-furandione
CID 580987
Ficifuranone B
CID 139587081
4,5-Dimethyl-cyclohexa-1,4-diene-1,2-dicarboxylic acid diethyl ester
CID 11594021
2-Methoxyethyl 3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate
CID 59815898
1-O-ethyl 4-O-methyl (E)-2-fluoro-3-propylbut-2-enedioate
CID 10013620
diethyl (E)-2-fluoro-3-propylbut-2-enedioate
CID 10082659
diethyl (Z)-2-fluoro-3-propylbut-2-enedioate
CID 101674489
3-(4-Methyl-2,5-dioxofuran-3-yl)propyl acetate
CID 134859707
[(1Z)-1-[2-oxo-4-(2-oxoethyl)oxolan-3-ylidene]ethyl] acetate
CID 138982628
2(5H)-Furanone, 4-methyl-3-(2-methyl-2-propenyl)-
CID 571927
3-methyl-4-propyl-2H-furan-5-one
CID 12928196

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,5-dioxofuran-3-yl)propanal?
The IUPAC name of 3-(4-methyl-2,5-dioxofuran-3-yl)propanal (CID 86030869) is 3-(4-methyl-2,5-dioxofuran-3-yl)propanal.
What is the SMILES notation for 3-(4-methyl-2,5-dioxofuran-3-yl)propanal?
The canonical SMILES for 3-(4-methyl-2,5-dioxofuran-3-yl)propanal is CC1=C(CCC=O)C(=O)OC1=O.
What is the InChIKey of 3-(4-methyl-2,5-dioxofuran-3-yl)propanal?
The InChIKey is XNZKSUHUSKVLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-5-6(3-2-4-9)8(11)12-7(5)10/h4H,2-3H2,1H3.
What are the key properties of 3-(4-methyl-2,5-dioxofuran-3-yl)propanal?
3-(4-methyl-2,5-dioxofuran-3-yl)propanal has a molecular weight of 168.15 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,5-dioxofuran-3-yl)propanal is sourced from PubChem (CID 86030869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).