2-butylfuran-3-carboxylic acid

C9H12O3 — CID 10678677

IUPAC2-butylfuran-3-carboxylic acid
SMILESCCCCc1occc1C(=O)O
InChIInChI=1S/C9H12O3/c1-2-3-4-8-7(9(10)11)5-6-12-8/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyHFJWQTORVRORGG-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.32
Rot. Bonds4

About 2-butylfuran-3-carboxylic acid

2-butylfuran-3-carboxylic acid (PubChem CID 10678677) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-butylfuran-3-carboxylic acid.

Molecular Properties

Compound Name2-butylfuran-3-carboxylic acid
PubChem CID10678677
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-butylfuran-3-carboxylic acid
SMILESCCCCc1occc1C(=O)O
InChIInChI=1S/C9H12O3/c1-2-3-4-8-7(9(10)11)5-6-12-8/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyHFJWQTORVRORGG-UHFFFAOYSA-N
XLogP2.32
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butylaminomethyl)furan-3-carboxylic acid
CID 103232661
2-(hexoxymethyl)furan-3-carboxylic acid
CID 43477530
2-[(hexylamino)methyl]furan-3-carboxylic acid
CID 103251782
2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103247314
2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid
CID 103242710
2-[(4-propylphenoxy)methyl]furan-3-carboxylic acid
CID 62550489
2-butyl-3-hydroxypyran-4-one
CID 3014330
2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103239789
methyl 2-propylfuran-3-carboxylate
CID 15686850
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
azane;2-butylbenzoic acid
CID 174819524
decane;phthalic acid
CID 158763790

Frequently Asked Questions

What is the IUPAC name of 2-butylfuran-3-carboxylic acid?
The IUPAC name of 2-butylfuran-3-carboxylic acid (CID 10678677) is 2-butylfuran-3-carboxylic acid.
What is the SMILES notation for 2-butylfuran-3-carboxylic acid?
The canonical SMILES for 2-butylfuran-3-carboxylic acid is CCCCc1occc1C(=O)O.
What is the InChIKey of 2-butylfuran-3-carboxylic acid?
The InChIKey is HFJWQTORVRORGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-4-8-7(9(10)11)5-6-12-8/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-butylfuran-3-carboxylic acid?
2-butylfuran-3-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylfuran-3-carboxylic acid is sourced from PubChem (CID 10678677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).