methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate

C8H12O4 — CID 135251247

IUPACmethyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate
SMILESCOC(=O)C1=C(O)COC1(C)C
InChIInChI=1S/C8H12O4/c1-8(2)6(7(10)11-3)5(9)4-12-8/h9H,4H2,1-3H3
InChIKeyMCBCZKRHFPMUFP-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.78
Rot. Bonds1

About methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate

methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate (PubChem CID 135251247) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate
PubChem CID135251247
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate
SMILESCOC(=O)C1=C(O)COC1(C)C
InChIInChI=1S/C8H12O4/c1-8(2)6(7(10)11-3)5(9)4-12-8/h9H,4H2,1-3H3
InChIKeyMCBCZKRHFPMUFP-UHFFFAOYSA-N
XLogP0.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate?
The IUPAC name of methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate (CID 135251247) is methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate?
The canonical SMILES for methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate is COC(=O)C1=C(O)COC1(C)C.
What is the InChIKey of methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate?
The InChIKey is MCBCZKRHFPMUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2)6(7(10)11-3)5(9)4-12-8/h9H,4H2,1-3H3.
What are the key properties of methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate?
methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5,5-dimethyl-2H-furan-4-carboxylate is sourced from PubChem (CID 135251247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).