methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate

C11H14O6 — CID 162821654

IUPACmethyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate
SMILESCCCC(=O)C1=C(O)C(CC(=O)OC)OC1=O
InChIInChI=1S/C11H14O6/c1-3-4-6(12)9-10(14)7(17-11(9)15)5-8(13)16-2/h7,14H,3-5H2,1-2H3
InChIKeyMQWPWZMHPWXSGL-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate

methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate (PubChem CID 162821654) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate
PubChem CID162821654
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate
SMILESCCCC(=O)C1=C(O)C(CC(=O)OC)OC1=O
InChIInChI=1S/C11H14O6/c1-3-4-6(12)9-10(14)7(17-11(9)15)5-8(13)16-2/h7,14H,3-5H2,1-2H3
InChIKeyMQWPWZMHPWXSGL-UHFFFAOYSA-N
XLogP0.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate?
The IUPAC name of methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate (CID 162821654) is methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate.
What is the SMILES notation for methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate?
The canonical SMILES for methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate is CCCC(=O)C1=C(O)C(CC(=O)OC)OC1=O.
What is the InChIKey of methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate?
The InChIKey is MQWPWZMHPWXSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-3-4-6(12)9-10(14)7(17-11(9)15)5-8(13)16-2/h7,14H,3-5H2,1-2H3.
What are the key properties of methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate?
methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate has a molecular weight of 242.23 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetate is sourced from PubChem (CID 162821654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).