4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid

C12H16O4 — CID 165457506

IUPAC4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid
SMILESCC(C)c1oc(C(C)C)c(C(=O)O)c1C=O
InChIInChI=1S/C12H16O4/c1-6(2)10-8(5-13)9(12(14)15)11(16-10)7(3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyKPFLJHMPINXSOW-UHFFFAOYSA-N
MW224.26 g/mol
LogP3.04
Rot. Bonds4

About 4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid

4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid (PubChem CID 165457506) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid.

Molecular Properties

Compound Name4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid
PubChem CID165457506
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid
SMILESCC(C)c1oc(C(C)C)c(C(=O)O)c1C=O
InChIInChI=1S/C12H16O4/c1-6(2)10-8(5-13)9(12(14)15)11(16-10)7(3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyKPFLJHMPINXSOW-UHFFFAOYSA-N
XLogP3.04
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid?
The IUPAC name of 4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid (CID 165457506) is 4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid.
What is the SMILES notation for 4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid?
The canonical SMILES for 4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid is CC(C)c1oc(C(C)C)c(C(=O)O)c1C=O.
What is the InChIKey of 4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid?
The InChIKey is KPFLJHMPINXSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6(2)10-8(5-13)9(12(14)15)11(16-10)7(3)4/h5-7H,1-4H3,(H,14,15).
What are the key properties of 4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid?
4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-2,5-di(propan-2-yl)furan-3-carboxylic acid is sourced from PubChem (CID 165457506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).