5-(2-methylpropyl)furan-3-carboxylic acid

C9H12O3 — CID 127020960

IUPAC5-(2-methylpropyl)furan-3-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)co1
InChIInChI=1S/C9H12O3/c1-6(2)3-8-4-7(5-12-8)9(10)11/h4-6H,3H2,1-2H3,(H,10,11)
InChIKeySBTUXUIBYVYCGM-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.18
Rot. Bonds3

About 5-(2-methylpropyl)furan-3-carboxylic acid

5-(2-methylpropyl)furan-3-carboxylic acid (PubChem CID 127020960) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-(2-methylpropyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)furan-3-carboxylic acid
PubChem CID127020960
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-(2-methylpropyl)furan-3-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)co1
InChIInChI=1S/C9H12O3/c1-6(2)3-8-4-7(5-12-8)9(10)11/h4-6H,3H2,1-2H3,(H,10,11)
InChIKeySBTUXUIBYVYCGM-UHFFFAOYSA-N
XLogP2.18
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)furan-3-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)furan-3-carboxylic acid (CID 127020960) is 5-(2-methylpropyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)furan-3-carboxylic acid is CC(C)Cc1cc(C(=O)O)co1.
What is the InChIKey of 5-(2-methylpropyl)furan-3-carboxylic acid?
The InChIKey is SBTUXUIBYVYCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(2)3-8-4-7(5-12-8)9(10)11/h4-6H,3H2,1-2H3,(H,10,11).
What are the key properties of 5-(2-methylpropyl)furan-3-carboxylic acid?
5-(2-methylpropyl)furan-3-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)furan-3-carboxylic acid is sourced from PubChem (CID 127020960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).