methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

C9H10O6 — CID 11053001

IUPACmethyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCOC(=O)CC(O)C1=C(C)C(=O)OC1=O
InChIInChI=1S/C9H10O6/c1-4-7(9(13)15-8(4)12)5(10)3-6(11)14-2/h5,10H,3H2,1-2H3
InChIKeyLNSJCCXMUJNMPT-UHFFFAOYSA-N
MW214.17 g/mol
LogP-0.69
Rot. Bonds3

About methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (PubChem CID 11053001) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
PubChem CID11053001
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Namemethyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCOC(=O)CC(O)C1=C(C)C(=O)OC1=O
InChIInChI=1S/C9H10O6/c1-4-7(9(13)15-8(4)12)5(10)3-6(11)14-2/h5,10H,3H2,1-2H3
InChIKeyLNSJCCXMUJNMPT-UHFFFAOYSA-N
XLogP-0.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
CID 144861707
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844
tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 11781545
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate
CID 171896338
methyl 3-(2,3-dichlorophenyl)-3-hydroxypropanoate
CID 19770432
methyl 3-(3,5-difluorophenyl)-3-hydroxypropanoate
CID 19770417
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The IUPAC name of methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (CID 11053001) is methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.
What is the SMILES notation for methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The canonical SMILES for methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is COC(=O)CC(O)C1=C(C)C(=O)OC1=O.
What is the InChIKey of methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The InChIKey is LNSJCCXMUJNMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6/c1-4-7(9(13)15-8(4)12)5(10)3-6(11)14-2/h5,10H,3H2,1-2H3.
What are the key properties of methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate has a molecular weight of 214.17 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is sourced from PubChem (CID 11053001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).