4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one

C9H12O5 — CID 153282823

IUPAC4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
SMILESCCCC(=O)C1=C(O)C(CO)OC1=O
InChIInChI=1S/C9H12O5/c1-2-3-5(11)7-8(12)6(4-10)14-9(7)13/h6,10,12H,2-4H2,1H3
InChIKeyJWVGENBKAAMNMM-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.09
Rot. Bonds4

About 4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one

4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one (PubChem CID 153282823) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
PubChem CID153282823
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
SMILESCCCC(=O)C1=C(O)C(CO)OC1=O
InChIInChI=1S/C9H12O5/c1-2-3-5(11)7-8(12)6(4-10)14-9(7)13/h6,10,12H,2-4H2,1H3
InChIKeyJWVGENBKAAMNMM-UHFFFAOYSA-N
XLogP0.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.09
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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Related Compounds

(R)-4-Hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)-2(5H)-furanone
CID 54678922
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
CID 54685915
(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate
CID 70240311
(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one
CID 54727410
(2S)-2,5-Dihydro-3-hydroxy-5-oxo-4-(1-oxobutyl)-2-furanacetic acid
CID 54687841
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-uran-5-one
CID 54690140
(2R)-4-hexadecanoyl-3-hydroxy-2-methyl-2H-furan-5-one
CID 54690056
nonyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
CID 54727419
methyl 2-[(2R)-4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
CID 54727421
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
4-Hydroxy-5-(hydroxymethyl)-3-(14-methyl-1-oxopentadecyl)-2(5H)-furanone
CID 54697561
3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one
CID 23715863

Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
The IUPAC name of 4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one (CID 153282823) is 4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one.
What is the SMILES notation for 4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
The canonical SMILES for 4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one is CCCC(=O)C1=C(O)C(CO)OC1=O.
What is the InChIKey of 4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
The InChIKey is JWVGENBKAAMNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-2-3-5(11)7-8(12)6(4-10)14-9(7)13/h6,10,12H,2-4H2,1H3.
What are the key properties of 4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one has a molecular weight of 200.19 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one is sourced from PubChem (CID 153282823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).