ethyl 3-(furan-2-yl)-3-oxopropanoate

C9H10O4 — CID 2759240

IUPACethyl 3-(furan-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccco1
InChIInChI=1S/C9H10O4/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3
InChIKeyPKHYBBXBBXOGMZ-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.42
Rot. Bonds4

About ethyl 3-(furan-2-yl)-3-oxopropanoate

ethyl 3-(furan-2-yl)-3-oxopropanoate (PubChem CID 2759240) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is ethyl 3-(furan-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(furan-2-yl)-3-oxopropanoate
PubChem CID2759240
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Nameethyl 3-(furan-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccco1
InChIInChI=1S/C9H10O4/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3
InChIKeyPKHYBBXBBXOGMZ-UHFFFAOYSA-N
XLogP1.42
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
ethyl 3-[3-(furan-2-carbonylamino)phenyl]-3-oxopropanoate
CID 172721491
[3-(furan-2-yl)-3-oxopropanoyl] pentanoate
CID 142062801
ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
CID 134968543
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
calcium;1-(furan-2-yl)butane-1,3-dione;hydride
CID 173386868
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
aminomethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethane
CID 144767506
methyl 2-ethyl-4-(furan-2-yl)-4-oxobutanoate
CID 15759449
4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 62875308
ethyl 5-(furan-2-yl)-3-oxopentanoate
CID 10846117

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(furan-2-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(furan-2-yl)-3-oxopropanoate (CID 2759240) is ethyl 3-(furan-2-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(furan-2-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(furan-2-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccco1.
What is the InChIKey of ethyl 3-(furan-2-yl)-3-oxopropanoate?
The InChIKey is PKHYBBXBBXOGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 3-(furan-2-yl)-3-oxopropanoate?
ethyl 3-(furan-2-yl)-3-oxopropanoate has a molecular weight of 182.18 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(furan-2-yl)-3-oxopropanoate is sourced from PubChem (CID 2759240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).