4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid

C12H14O9 — CID 91603165

IUPAC4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC1C=CC(OC(=O)CCC(=O)O)O1
InChIInChI=1S/C12H14O9/c13-7(14)1-3-9(17)19-11-5-6-12(21-11)20-10(18)4-2-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)
InChIKeyAGVKFUJSEHVSJD-UHFFFAOYSA-N
MW302.24 g/mol
LogP0.04
Rot. Bonds8

About 4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid

4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid (PubChem CID 91603165) has the molecular formula C12H14O9 and a molecular weight of 302.24 g/mol. Its IUPAC name is 4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid
PubChem CID91603165
Molecular FormulaC12H14O9
Molecular Weight302.24 g/mol
Exact Mass302.06
IUPAC Name4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC1C=CC(OC(=O)CCC(=O)O)O1
InChIInChI=1S/C12H14O9/c13-7(14)1-3-9(17)19-11-5-6-12(21-11)20-10(18)4-2-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)
InChIKeyAGVKFUJSEHVSJD-UHFFFAOYSA-N
XLogP0.04
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(dioxetan-3-yloxy)-4-oxobutanoic acid
CID 23030726
4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139075
4-[[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
CID 122693374
4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 129288700
4-(4-aminocyclohexyl)oxy-4-oxobutanoic acid
CID 70322614
4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid
CID 122695941
CID 158960294
CID 158960294
4-oxo-4-sulfanyloxybutanoic acid
CID 3015495
disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
CID 174571865
4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid
CID 143507655
trisodium;butanedioic acid
CID 175698490
butanedioic acid;hydrochloride
CID 87113713

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid (CID 91603165) is 4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC1C=CC(OC(=O)CCC(=O)O)O1.
What is the InChIKey of 4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid?
The InChIKey is AGVKFUJSEHVSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O9/c13-7(14)1-3-9(17)19-11-5-6-12(21-11)20-10(18)4-2-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of 4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid?
4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid has a molecular weight of 302.24 g/mol, XLogP of 0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 91603165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).