5-(carboxymethyl)-4-methylfuran-2-carboxylic acid

C8H8O5 — CID 112712441

IUPAC5-(carboxymethyl)-4-methylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)O)oc1CC(=O)O
InChIInChI=1S/C8H8O5/c1-4-2-6(8(11)12)13-5(4)3-7(9)10/h2H,3H2,1H3,(H,9,10)(H,11,12)
InChIKeyCYCWPSNXUWZJRM-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.91
Rot. Bonds3

About 5-(carboxymethyl)-4-methylfuran-2-carboxylic acid

5-(carboxymethyl)-4-methylfuran-2-carboxylic acid (PubChem CID 112712441) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 5-(carboxymethyl)-4-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethyl)-4-methylfuran-2-carboxylic acid
PubChem CID112712441
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name5-(carboxymethyl)-4-methylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)O)oc1CC(=O)O
InChIInChI=1S/C8H8O5/c1-4-2-6(8(11)12)13-5(4)3-7(9)10/h2H,3H2,1H3,(H,9,10)(H,11,12)
InChIKeyCYCWPSNXUWZJRM-UHFFFAOYSA-N
XLogP0.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(methoxymethyl)-4-methylfuran-2-carboxylic acid
CID 146256731
5-formyl-4-methylfuran-2-carboxylic acid
CID 83681206
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
2-[5-(4-formylphenyl)-3-methylfuran-2-yl]acetic acid
CID 125457789
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
2-[4-methyl-5-(2-methylpropyl)furan-2-yl]acetic acid
CID 82399608
5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-4-methylfuran-2-carboxylic acid
CID 15604739
2-(4,5-dimethylfuran-2-yl)acetic acid
CID 21260728
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
5-methyl-4-sulfanylfuran-2-carboxylic acid
CID 89383113
4-methyl-5-thiophen-3-ylfuran-2-carboxylic acid
CID 165461215
N,5-diethyl-4-methylfuran-2-carboxamide
CID 130645001

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethyl)-4-methylfuran-2-carboxylic acid?
The IUPAC name of 5-(carboxymethyl)-4-methylfuran-2-carboxylic acid (CID 112712441) is 5-(carboxymethyl)-4-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(carboxymethyl)-4-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-(carboxymethyl)-4-methylfuran-2-carboxylic acid is Cc1cc(C(=O)O)oc1CC(=O)O.
What is the InChIKey of 5-(carboxymethyl)-4-methylfuran-2-carboxylic acid?
The InChIKey is CYCWPSNXUWZJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-4-2-6(8(11)12)13-5(4)3-7(9)10/h2H,3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 5-(carboxymethyl)-4-methylfuran-2-carboxylic acid?
5-(carboxymethyl)-4-methylfuran-2-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethyl)-4-methylfuran-2-carboxylic acid is sourced from PubChem (CID 112712441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).