ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate

C21H26O8 — CID 159262713

IUPACethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)c1ccco1.CCOC(=O)C(C)C(=O)c1ccco1
InChIInChI=1S/C11H14O4.C10H12O4/c1-4-14-10(13)11(2,3)9(12)8-6-5-7-15-8;1-3-13-10(12)7(2)9(11)8-5-4-6-14-8/h5-7H,4H2,1-3H3;4-7H,3H2,1-2H3
InChIKeyKWSCODGMLVUNKL-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.71
Rot. Bonds8

About ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate

ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate (PubChem CID 159262713) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate
PubChem CID159262713
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Nameethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)c1ccco1.CCOC(=O)C(C)C(=O)c1ccco1
InChIInChI=1S/C11H14O4.C10H12O4/c1-4-14-10(13)11(2,3)9(12)8-6-5-7-15-8;1-3-13-10(12)7(2)9(11)8-5-4-6-14-8/h5-7H,4H2,1-3H3;4-7H,3H2,1-2H3
InChIKeyKWSCODGMLVUNKL-UHFFFAOYSA-N
XLogP3.71
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate
CID 14249560
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
ethyl 2-(furan-2-carbonyl)-3-oxobutanoate
CID 2759235
ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
CID 134968543
ethyl 2-azido-3-(furan-2-yl)-2-methyl-3-oxopropanoate
CID 135063947
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
CID 3804703
ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
CID 10591620
1-(furan-2-yl)-2-methyldecane-1,3-dione
CID 62633228
2-bromo-1-(furan-2-yl)butan-1-one
CID 45081165
2-ethyl-1-(furan-2-yl)butan-1-one
CID 14709528
ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate
CID 165348272

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate (CID 159262713) is ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate is CCOC(=O)C(C)(C)C(=O)c1ccco1.CCOC(=O)C(C)C(=O)c1ccco1.
What is the InChIKey of ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate?
The InChIKey is KWSCODGMLVUNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.C10H12O4/c1-4-14-10(13)11(2,3)9(12)8-6-5-7-15-8;1-3-13-10(12)7(2)9(11)8-5-4-6-14-8/h5-7H,4H2,1-3H3;4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate?
ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate has a molecular weight of 406.43 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 159262713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).