[(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate

C13H18O5 — CID 11379796

IUPAC[(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
SMILESCCCC(=O)O[C@@H](CC(=O)OCC)c1ccco1
InChIInChI=1S/C13H18O5/c1-3-6-12(14)18-11(9-13(15)16-4-2)10-7-5-8-17-10/h5,7-8,11H,3-4,6,9H2,1-2H3/t11-/m0/s1
InChIKeyXGHKDFQLTHYOKY-NSHDSACASA-N
MW254.28 g/mol
LogP2.62
Rot. Bonds7

About [(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate

[(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate (PubChem CID 11379796) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate.

Molecular Properties

Compound Name[(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
PubChem CID11379796
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
SMILESCCCC(=O)O[C@@H](CC(=O)OCC)c1ccco1
InChIInChI=1S/C13H18O5/c1-3-6-12(14)18-11(9-13(15)16-4-2)10-7-5-8-17-10/h5,7-8,11H,3-4,6,9H2,1-2H3/t11-/m0/s1
InChIKeyXGHKDFQLTHYOKY-NSHDSACASA-N
XLogP2.62
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
CID 11299776
ethyl 3-acetyloxy-3-(furan-2-yl)propanoate
CID 13173231
[(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate
CID 23421874
[(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate
CID 11437511
ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
CID 125473077
ethyl 4,4-dicyano-3-(furan-2-yl)butanoate
CID 11020747
diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
CID 12966059
1-(furan-2-yl)but-3-enyl pentadecanoate
CID 142804993
ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate
CID 81399972
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
ethyl 4-[1-(furan-2-yl)ethylamino]-3-hydroxybutanoate
CID 103238482
ethyl 2-[1-(furan-2-yl)ethylamino]propanoate
CID 61498285

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate?
The IUPAC name of [(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate (CID 11379796) is [(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate.
What is the SMILES notation for [(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate?
The canonical SMILES for [(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate is CCCC(=O)O[C@@H](CC(=O)OCC)c1ccco1.
What is the InChIKey of [(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate?
The InChIKey is XGHKDFQLTHYOKY-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O5/c1-3-6-12(14)18-11(9-13(15)16-4-2)10-7-5-8-17-10/h5,7-8,11H,3-4,6,9H2,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate?
[(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate has a molecular weight of 254.28 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate is sourced from PubChem (CID 11379796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).