5-methoxycarbonyl-2-methylfuran-3-carboxylic acid

C8H8O5 — CID 18444677

IUPAC5-methoxycarbonyl-2-methylfuran-3-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)c(C)o1
InChIInChI=1S/C8H8O5/c1-4-5(7(9)10)3-6(13-4)8(11)12-2/h3H,1-2H3,(H,9,10)
InChIKeyNVOLOVXCFVLERG-UHFFFAOYSA-N
MW184.15 g/mol
LogP1.07
Rot. Bonds2

About 5-methoxycarbonyl-2-methylfuran-3-carboxylic acid

5-methoxycarbonyl-2-methylfuran-3-carboxylic acid (PubChem CID 18444677) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2-methylfuran-3-carboxylic acid
PubChem CID18444677
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name5-methoxycarbonyl-2-methylfuran-3-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)c(C)o1
InChIInChI=1S/C8H8O5/c1-4-5(7(9)10)3-6(13-4)8(11)12-2/h3H,1-2H3,(H,9,10)
InChIKeyNVOLOVXCFVLERG-UHFFFAOYSA-N
XLogP1.07
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-2-methylfuran-3-carboxylic acid (CID 18444677) is 5-methoxycarbonyl-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-2-methylfuran-3-carboxylic acid is COC(=O)c1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-methoxycarbonyl-2-methylfuran-3-carboxylic acid?
The InChIKey is NVOLOVXCFVLERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-4-5(7(9)10)3-6(13-4)8(11)12-2/h3H,1-2H3,(H,9,10).
What are the key properties of 5-methoxycarbonyl-2-methylfuran-3-carboxylic acid?
5-methoxycarbonyl-2-methylfuran-3-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 18444677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).