methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate

C9H10O5 — CID 135218937

IUPACmethyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate
SMILESCOC(=O)C(=O)CC(O)c1ccco1
InChIInChI=1S/C9H10O5/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4,6,10H,5H2,1H3
InChIKeyWGMXROVTIQALHT-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.45
Rot. Bonds4

About methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate

methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate (PubChem CID 135218937) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate
PubChem CID135218937
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Namemethyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate
SMILESCOC(=O)C(=O)CC(O)c1ccco1
InChIInChI=1S/C9H10O5/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4,6,10H,5H2,1H3
InChIKeyWGMXROVTIQALHT-UHFFFAOYSA-N
XLogP0.45
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(furan-2-yl)-3-hydroxypropanoic acid
CID 69050344
methyl 2-[(S)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 28595486
1-(furan-2-yl)-3-methylbut-3-en-1-ol
CID 11457787
3-(furan-2-yl)-3-hydroxy-N-phenylpropanamide
CID 78165450
methyl 3-[[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoate
CID 60925426
1-(furan-2-yl)-2-(2-methoxyethoxyamino)ethanol
CID 82721538
1-(furan-2-yl)-3-methoxy-3-methylbutan-1-ol
CID 103027526
N-[2-(furan-2-yl)-2-hydroxyethyl]-4-methoxybutanamide
CID 110899101
1-(furan-2-yl)-3-iodobut-3-en-1-ol
CID 24890408
(1S,3S)-1-(furan-2-yl)butane-1,3-diol
CID 46177371
acetylene;(1S)-1-(furan-2-yl)propan-1-ol
CID 143788269
methyl 2-(furan-2-yl)-2-methoxyacetate
CID 173192079

Frequently Asked Questions

What is the IUPAC name of methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate?
The IUPAC name of methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate (CID 135218937) is methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate.
What is the SMILES notation for methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate?
The canonical SMILES for methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate is COC(=O)C(=O)CC(O)c1ccco1.
What is the InChIKey of methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate?
The InChIKey is WGMXROVTIQALHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4,6,10H,5H2,1H3.
What are the key properties of methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate?
methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate has a molecular weight of 198.17 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(furan-2-yl)-4-hydroxy-2-oxobutanoate is sourced from PubChem (CID 135218937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).