methyl 5-(hydroxymethyl)furan-2-carboxylate

C7H8O4 — CID 12733589

IUPACmethyl 5-(hydroxymethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CO)o1
InChIInChI=1S/C7H8O4/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3,8H,4H2,1H3
InChIKeyGCVVHNKBMLQFCY-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.56
Rot. Bonds2

About methyl 5-(hydroxymethyl)furan-2-carboxylate

methyl 5-(hydroxymethyl)furan-2-carboxylate (PubChem CID 12733589) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is methyl 5-(hydroxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(hydroxymethyl)furan-2-carboxylate
PubChem CID12733589
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Namemethyl 5-(hydroxymethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CO)o1
InChIInChI=1S/C7H8O4/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3,8H,4H2,1H3
InChIKeyGCVVHNKBMLQFCY-UHFFFAOYSA-N
XLogP0.56
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(hydroxymethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(hydroxymethyl)furan-2-carboxylate (CID 12733589) is methyl 5-(hydroxymethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(hydroxymethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(hydroxymethyl)furan-2-carboxylate is COC(=O)c1ccc(CO)o1.
What is the InChIKey of methyl 5-(hydroxymethyl)furan-2-carboxylate?
The InChIKey is GCVVHNKBMLQFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3,8H,4H2,1H3.
What are the key properties of methyl 5-(hydroxymethyl)furan-2-carboxylate?
methyl 5-(hydroxymethyl)furan-2-carboxylate has a molecular weight of 156.14 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(hydroxymethyl)furan-2-carboxylate is sourced from PubChem (CID 12733589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).