methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate

C8H10O4 — CID 9106567

IUPACmethyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CO)oc1C
InChIInChI=1S/C8H10O4/c1-5-7(8(10)11-2)3-6(4-9)12-5/h3,9H,4H2,1-2H3
InChIKeyPPVYLXZWWRLONV-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.87
Rot. Bonds2

About methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate

methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate (PubChem CID 9106567) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate
PubChem CID9106567
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CO)oc1C
InChIInChI=1S/C8H10O4/c1-5-7(8(10)11-2)3-6(4-9)12-5/h3,9H,4H2,1-2H3
InChIKeyPPVYLXZWWRLONV-UHFFFAOYSA-N
XLogP0.87
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate (CID 9106567) is methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate is COC(=O)c1cc(CO)oc1C.
What is the InChIKey of methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate?
The InChIKey is PPVYLXZWWRLONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-7(8(10)11-2)3-6(4-9)12-5/h3,9H,4H2,1-2H3.
What are the key properties of methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate?
methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(hydroxymethyl)-2-methylfuran-3-carboxylate is sourced from PubChem (CID 9106567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).