dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate

C10H12O6 — CID 86118359

IUPACdimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate
SMILESCOC(=O)C(O)(C(=O)OC)c1ccc(C)o1
InChIInChI=1S/C10H12O6/c1-6-4-5-7(16-6)10(13,8(11)14-2)9(12)15-3/h4-5,13H,1-3H3
InChIKeyRXNYEQFTSJVNEG-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.12
Rot. Bonds3

About dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate

dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate (PubChem CID 86118359) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate
PubChem CID86118359
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate
SMILESCOC(=O)C(O)(C(=O)OC)c1ccc(C)o1
InChIInChI=1S/C10H12O6/c1-6-4-5-7(16-6)10(13,8(11)14-2)9(12)15-3/h4-5,13H,1-3H3
InChIKeyRXNYEQFTSJVNEG-UHFFFAOYSA-N
XLogP0.12
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate
CID 14357301
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-methoxyacetamide
CID 111481021
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
CID 2054816
methyl 2-hydroxy-2-methyl-3-[(5-methylfuran-2-yl)methylamino]propanoate
CID 104644390
methyl (3S)-3-amino-2,2-dimethyl-3-(5-methylfuran-2-yl)propanoate;hydrochloride
CID 171243740
(2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
CID 2314279
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
CID 126814841
ethyl 2-[[2-methyl-2-(5-methylfuran-2-yl)propyl]amino]acetate
CID 115257618
methyl 2-cyano-2-methyl-3-(5-methylfuran-2-yl)propanoate
CID 126553395
N-methyl-2-(5-methylfuran-2-yl)propan-2-amine
CID 83681997
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 111912225
N-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-methylbut-2-enamide
CID 96567216

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate?
The IUPAC name of dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate (CID 86118359) is dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate is COC(=O)C(O)(C(=O)OC)c1ccc(C)o1.
What is the InChIKey of dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate?
The InChIKey is RXNYEQFTSJVNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-6-4-5-7(16-6)10(13,8(11)14-2)9(12)15-3/h4-5,13H,1-3H3.
What are the key properties of dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate?
dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate has a molecular weight of 228.20 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-2-(5-methylfuran-2-yl)propanedioate is sourced from PubChem (CID 86118359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).