ethyl 3-(3-oxofuran-2-yl)propanoate

C9H12O4 — CID 174454002

IUPACethyl 3-(3-oxofuran-2-yl)propanoate
SMILESCCOC(=O)CCC1OC=CC1=O
InChIInChI=1S/C9H12O4/c1-2-12-9(11)4-3-8-7(10)5-6-13-8/h5-6,8H,2-4H2,1H3
InChIKeyIIWDJJCDMCDSIM-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds4

About ethyl 3-(3-oxofuran-2-yl)propanoate

ethyl 3-(3-oxofuran-2-yl)propanoate (PubChem CID 174454002) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 3-(3-oxofuran-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-oxofuran-2-yl)propanoate
PubChem CID174454002
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 3-(3-oxofuran-2-yl)propanoate
SMILESCCOC(=O)CCC1OC=CC1=O
InChIInChI=1S/C9H12O4/c1-2-12-9(11)4-3-8-7(10)5-6-13-8/h5-6,8H,2-4H2,1H3
InChIKeyIIWDJJCDMCDSIM-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(3-oxofuran-2-yl)propanoate 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

ethyl 3-[(2R)-4-methoxy-5-oxo-3-phenyl-2H-furan-2-yl]propanoate
CID 154723951
ethyl (2R)-4-oxo-2,3-dihydropyran-2-carboxylate
CID 86331891
ethyl 3-[(2R)-5-oxooxolan-2-yl]propanoate
CID 13482645
ethyl 4-[4-(4-ethoxy-4-oxobutyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]butanoate
CID 10592951
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate
CID 98060061
ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate
CID 90083964
ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate
CID 90286026
diethyl icosanedioate
CID 5058538
ethyl 3-hydroxypropanoate
CID 160663371

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-oxofuran-2-yl)propanoate?
The IUPAC name of ethyl 3-(3-oxofuran-2-yl)propanoate (CID 174454002) is ethyl 3-(3-oxofuran-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-oxofuran-2-yl)propanoate?
The canonical SMILES for ethyl 3-(3-oxofuran-2-yl)propanoate is CCOC(=O)CCC1OC=CC1=O.
What is the InChIKey of ethyl 3-(3-oxofuran-2-yl)propanoate?
The InChIKey is IIWDJJCDMCDSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-12-9(11)4-3-8-7(10)5-6-13-8/h5-6,8H,2-4H2,1H3.
What are the key properties of ethyl 3-(3-oxofuran-2-yl)propanoate?
ethyl 3-(3-oxofuran-2-yl)propanoate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-oxofuran-2-yl)propanoate is sourced from PubChem (CID 174454002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).