2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid

C11H14O4 — CID 605983

IUPAC2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid
SMILESCC(C)=CC1=C(C(=O)O)C(C)(C)OC1=O
InChIInChI=1S/C11H14O4/c1-6(2)5-7-8(9(12)13)11(3,4)15-10(7)14/h5H,1-4H3,(H,12,13)
InChIKeyPPARUQSNLATFAF-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.67
Rot. Bonds2

About 2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid

2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid (PubChem CID 605983) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid
PubChem CID605983
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid
SMILESCC(C)=CC1=C(C(=O)O)C(C)(C)OC1=O
InChIInChI=1S/C11H14O4/c1-6(2)5-7-8(9(12)13)11(3,4)15-10(7)14/h5H,1-4H3,(H,12,13)
InChIKeyPPARUQSNLATFAF-UHFFFAOYSA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid (CID 605983) is 2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid is CC(C)=CC1=C(C(=O)O)C(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid?
The InChIKey is PPARUQSNLATFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-6(2)5-7-8(9(12)13)11(3,4)15-10(7)14/h5H,1-4H3,(H,12,13).
What are the key properties of 2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid?
2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-methylprop-1-enyl)-5-oxofuran-3-carboxylic acid is sourced from PubChem (CID 605983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).