ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate

C16H22O5 — CID 86201839

IUPACethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate
SMILESCCCC(=O)CC(=O)Cc1oc(C)c(C(=O)OCC)c1C
InChIInChI=1S/C16H22O5/c1-5-7-12(17)8-13(18)9-14-10(3)15(11(4)21-14)16(19)20-6-2/h5-9H2,1-4H3
InChIKeyNZZXBJSOWGIFIG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.94
Rot. Bonds8

About ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate

ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate (PubChem CID 86201839) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate
PubChem CID86201839
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate
SMILESCCCC(=O)CC(=O)Cc1oc(C)c(C(=O)OCC)c1C
InChIInChI=1S/C16H22O5/c1-5-7-12(17)8-13(18)9-14-10(3)15(11(4)21-14)16(19)20-6-2/h5-9H2,1-4H3
InChIKeyNZZXBJSOWGIFIG-UHFFFAOYSA-N
XLogP2.94
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 2,4,5-trimethylfuran-3-carboxylate
CID 78832560
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate
CID 660935
ethyl 5-methyl-3-propyl-1,2-oxazole-4-carboxylate
CID 66643541
diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate
CID 108739417
ethyl 2,4-dimethyl-5-[(2R)-2-(2,4,5-trimethylfuran-3-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 40730605
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
CID 163379939
ethyl 7-fluoro-2-methyl-1-benzofuran-3-carboxylate
CID 83397358
ethyl 4-methyl-2-oxo-6-[(2,4,5-trimethylfuran-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17425463
diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate
CID 101470289

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate?
The IUPAC name of ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate (CID 86201839) is ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate is CCCC(=O)CC(=O)Cc1oc(C)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate?
The InChIKey is NZZXBJSOWGIFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-7-12(17)8-13(18)9-14-10(3)15(11(4)21-14)16(19)20-6-2/h5-9H2,1-4H3.
What are the key properties of ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate?
ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-dioxoheptyl)-2,4-dimethylfuran-3-carboxylate is sourced from PubChem (CID 86201839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).