4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one

C9H12O6 — CID 54709909

IUPAC4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one
SMILESCOOCCC1OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C9H12O6/c1-5(10)7-8(11)6(15-9(7)12)3-4-14-13-2/h6,11H,3-4H2,1-2H3
InChIKeyHZOHJBYOHAAHLD-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.28
Rot. Bonds5

About 4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one

4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one (PubChem CID 54709909) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one
PubChem CID54709909
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one
SMILESCOOCCC1OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C9H12O6/c1-5(10)7-8(11)6(15-9(7)12)3-4-14-13-2/h6,11H,3-4H2,1-2H3
InChIKeyHZOHJBYOHAAHLD-UHFFFAOYSA-N
XLogP0.28
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-Acetyl-5-methyltetronic acid
CID 54689135
(2S)-2,5-Dihydro-3-hydroxy-5-oxo-4-(1-oxobutyl)-2-furanacetic acid
CID 54687841
Carlosic acid methyl ester
CID 122391261
Mitrafungidione
CID 170989942
3-Acetyl-4-hydroxy-6-methyl-5,6-dihydro-pyran-2-one
CID 54689138
(S)-3-acetyl-4-hydroxy-5-methylfuran-2(5H)-one
CID 54684874
2-Acetyltetronic acid
CID 54689134
(2S)-3-hydroxy-2-methyl-4-propanoyl-2H-furan-5-one
CID 101619141
methyl (2R)-2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyacetate
CID 54733271
(+/-)-Carlosic acid
CID 54707641
4-acetyl-2-butyl-3-hydroxy-2H-furan-5-one
CID 54709935
2-(4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
CID 60171516

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one?
The IUPAC name of 4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one (CID 54709909) is 4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one.
What is the SMILES notation for 4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one?
The canonical SMILES for 4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one is COOCCC1OC(=O)C(C(C)=O)=C1O.
What is the InChIKey of 4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one?
The InChIKey is HZOHJBYOHAAHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-5(10)7-8(11)6(15-9(7)12)3-4-14-13-2/h6,11H,3-4H2,1-2H3.
What are the key properties of 4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one?
4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one has a molecular weight of 216.19 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-hydroxy-2-(2-methylperoxyethyl)-2H-furan-5-one is sourced from PubChem (CID 54709909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).