3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid

C9H10O4 — CID 55267815

IUPAC3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid
SMILESCc1cc(C(=O)CC(=O)O)oc1C
InChIInChI=1S/C9H10O4/c1-5-3-8(13-6(5)2)7(10)4-9(11)12/h3H,4H2,1-2H3,(H,11,12)
InChIKeyXILMIYBNUTVDKL-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.55
Rot. Bonds3

About 3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid

3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid (PubChem CID 55267815) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid
PubChem CID55267815
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid
SMILESCc1cc(C(=O)CC(=O)O)oc1C
InChIInChI=1S/C9H10O4/c1-5-3-8(13-6(5)2)7(10)4-9(11)12/h3H,4H2,1-2H3,(H,11,12)
InChIKeyXILMIYBNUTVDKL-UHFFFAOYSA-N
XLogP1.55
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dimethylfuran-2-yl)acetic acid
CID 21260728
4,5-dimethyl-N-propan-2-ylfuran-2-carboxamide;ethane
CID 158752284
ethane;N-heptan-4-yl-4,5-dimethylfuran-2-carboxamide
CID 143043738
N-benzyl-N,4,5-trimethylfuran-2-carboxamide
CID 110697616
N-(3,4-dimethylphenyl)-4,5-dimethylfuran-2-carboxamide
CID 2988789
(4,5-dimethylfuran-2-yl)-(5-methylfuran-3-yl)methanone
CID 130495078
(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid
CID 130699855
N-(furan-2-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697610
5-(carboxymethyl)-4-methylfuran-2-carboxylic acid
CID 112712441
(E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 86782516
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanoic acid
CID 170873595

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid (CID 55267815) is 3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid is Cc1cc(C(=O)CC(=O)O)oc1C.
What is the InChIKey of 3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid?
The InChIKey is XILMIYBNUTVDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-3-8(13-6(5)2)7(10)4-9(11)12/h3H,4H2,1-2H3,(H,11,12).
What are the key properties of 3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid?
3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid has a molecular weight of 182.17 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylfuran-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 55267815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).