3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid

C11H14O5 — CID 154504727

IUPAC3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid
SMILESCC(C)(C)Cc1cc(C(=O)O)oc1C(=O)O
InChIInChI=1S/C11H14O5/c1-11(2,3)5-6-4-7(9(12)13)16-8(6)10(14)15/h4H,5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyLFZZRHOUBYEKPX-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.26
Rot. Bonds3

About 3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid

3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid (PubChem CID 154504727) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid
PubChem CID154504727
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid
SMILESCC(C)(C)Cc1cc(C(=O)O)oc1C(=O)O
InChIInChI=1S/C11H14O5/c1-11(2,3)5-6-4-7(9(12)13)16-8(6)10(14)15/h4H,5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyLFZZRHOUBYEKPX-UHFFFAOYSA-N
XLogP2.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid?
The IUPAC name of 3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid (CID 154504727) is 3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid?
The canonical SMILES for 3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid is CC(C)(C)Cc1cc(C(=O)O)oc1C(=O)O.
What is the InChIKey of 3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid?
The InChIKey is LFZZRHOUBYEKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(2,3)5-6-4-7(9(12)13)16-8(6)10(14)15/h4H,5H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid?
3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)furan-2,5-dicarboxylic acid is sourced from PubChem (CID 154504727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).