2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid

C10H12O6 — CID 54707641

IUPAC2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
SMILESCCCC(=O)C1=C(O)C(CC(=O)O)OC1=O
InChIInChI=1S/C10H12O6/c1-2-3-5(11)8-9(14)6(4-7(12)13)16-10(8)15/h6,14H,2-4H2,1H3,(H,12,13)
InChIKeyFTXHMBAGOBNRPN-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.57
Rot. Bonds5

About 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid

2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid (PubChem CID 54707641) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
PubChem CID54707641
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
SMILESCCCC(=O)C1=C(O)C(CC(=O)O)OC1=O
InChIInChI=1S/C10H12O6/c1-2-3-5(11)8-9(14)6(4-7(12)13)16-10(8)15/h6,14H,2-4H2,1H3,(H,12,13)
InChIKeyFTXHMBAGOBNRPN-UHFFFAOYSA-N
XLogP0.57
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid?
The IUPAC name of 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid (CID 54707641) is 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid.
What is the SMILES notation for 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid?
The canonical SMILES for 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid is CCCC(=O)C1=C(O)C(CC(=O)O)OC1=O.
What is the InChIKey of 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid?
The InChIKey is FTXHMBAGOBNRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-2-3-5(11)8-9(14)6(4-7(12)13)16-10(8)15/h6,14H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid?
2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid has a molecular weight of 228.20 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid is sourced from PubChem (CID 54707641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).