diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate

C17H26O6 — CID 122219239

IUPACdiethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(C)C)OC(C(=O)OCC)(C(=O)C(C)C)C1
InChIInChI=1S/C17H26O6/c1-7-21-15(19)12-9-17(14(18)11(5)6,16(20)22-8-2)23-13(12)10(3)4/h10-11H,7-9H2,1-6H3
InChIKeyPXWZDJOOUZMHLF-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.41
Rot. Bonds7

About diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate

diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate (PubChem CID 122219239) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate
PubChem CID122219239
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Namediethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(C)C)OC(C(=O)OCC)(C(=O)C(C)C)C1
InChIInChI=1S/C17H26O6/c1-7-21-15(19)12-9-17(14(18)11(5)6,16(20)22-8-2)23-13(12)10(3)4/h10-11H,7-9H2,1-6H3
InChIKeyPXWZDJOOUZMHLF-UHFFFAOYSA-N
XLogP2.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate
CID 21455125
3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate
CID 21455126
1-O-ethyl 3-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate
CID 21455132
tert-butyl (3S,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
CID 54590223
tert-butyl (3R,3aR,7aS)-7-methoxy-3,6,7a-trimethyl-2,5-dioxo-3a,4-dihydro-1-benzofuran-3-carboxylate
CID 54590224
tert-butyl (3S,3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
CID 56642584
methyl (5S)-5-hexyl-5-methyl-4-oxo-2-propylfuran-3-carboxylate
CID 60171514
methyl (5R)-5-hexyl-5-methyl-4-oxo-2-propylfuran-3-carboxylate
CID 60171515
tert-butyl (3aR,7aS)-7-methoxy-6,7a-dimethyl-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
CID 101963260
methyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methoxy-3-oxopropyl)-5-oxofuran-2-carboxylate
CID 102273425
2,4-Bis(ethoxycarbonyl)-5-oxocyclopenten-1-olate
CID 134095457
3-[(Z)-2-methoxyhex-2-en-3-yl]-5,6-di(propan-2-yloxy)-1-oxaspiro[3.3]hept-5-ene-2,7-dione
CID 177455655

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate?
The IUPAC name of diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate (CID 122219239) is diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate?
The canonical SMILES for diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate is CCOC(=O)C1=C(C(C)C)OC(C(=O)OCC)(C(=O)C(C)C)C1.
What is the InChIKey of diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate?
The InChIKey is PXWZDJOOUZMHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-7-21-15(19)12-9-17(14(18)11(5)6,16(20)22-8-2)23-13(12)10(3)4/h10-11H,7-9H2,1-6H3.
What are the key properties of diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate?
diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylpropanoyl)-5-propan-2-yl-3H-furan-2,4-dicarboxylate is sourced from PubChem (CID 122219239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).