methyl 5-methyl-2H-furan-5-carboxylate

C7H10O3 — CID 15128398

IUPACmethyl 5-methyl-2H-furan-5-carboxylate
SMILESCOC(=O)C1(C)C=CCO1
InChIInChI=1S/C7H10O3/c1-7(6(8)9-2)4-3-5-10-7/h3-4H,5H2,1-2H3
InChIKeyAULDCAWKKGDGPU-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.50
Rot. Bonds1

About methyl 5-methyl-2H-furan-5-carboxylate

methyl 5-methyl-2H-furan-5-carboxylate (PubChem CID 15128398) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is methyl 5-methyl-2H-furan-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2H-furan-5-carboxylate
PubChem CID15128398
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namemethyl 5-methyl-2H-furan-5-carboxylate
SMILESCOC(=O)C1(C)C=CCO1
InChIInChI=1S/C7H10O3/c1-7(6(8)9-2)4-3-5-10-7/h3-4H,5H2,1-2H3
InChIKeyAULDCAWKKGDGPU-UHFFFAOYSA-N
XLogP0.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2H-furan-5-carboxylate?
The IUPAC name of methyl 5-methyl-2H-furan-5-carboxylate (CID 15128398) is methyl 5-methyl-2H-furan-5-carboxylate.
What is the SMILES notation for methyl 5-methyl-2H-furan-5-carboxylate?
The canonical SMILES for methyl 5-methyl-2H-furan-5-carboxylate is COC(=O)C1(C)C=CCO1.
What is the InChIKey of methyl 5-methyl-2H-furan-5-carboxylate?
The InChIKey is AULDCAWKKGDGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-7(6(8)9-2)4-3-5-10-7/h3-4H,5H2,1-2H3.
What are the key properties of methyl 5-methyl-2H-furan-5-carboxylate?
methyl 5-methyl-2H-furan-5-carboxylate has a molecular weight of 142.15 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2H-furan-5-carboxylate is sourced from PubChem (CID 15128398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).