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

C10H14O3 — CID 844972

IUPAC2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
SMILESCc1oc(CC(C)C)cc1C(=O)O
InChIInChI=1S/C10H14O3/c1-6(2)4-8-5-9(10(11)12)7(3)13-8/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyOVBDZKIFGWMIEV-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.48
Rot. Bonds3

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

2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid (PubChem CID 844972) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
PubChem CID844972
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
SMILESCc1oc(CC(C)C)cc1C(=O)O
InChIInChI=1S/C10H14O3/c1-6(2)4-8-5-9(10(11)12)7(3)13-8/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyOVBDZKIFGWMIEV-UHFFFAOYSA-N
XLogP2.48
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
CID 43477425
2-methyl-5-[[2-methylpropyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 54999877
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid
CID 107753395
5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 107770104
2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 43570316
2-methyl-5-[(4-methylpentan-2-ylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 61197084
5-[[2,3-dimethylbutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222286
5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 66105718
5-[[3,5-dimethylhexanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119221827
2-methyl-5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]furan-3-carboxylic acid
CID 61455879
5-(4-aminobutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 66225112

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid (CID 844972) is 2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid is Cc1oc(CC(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid?
The InChIKey is OVBDZKIFGWMIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6(2)4-8-5-9(10(11)12)7(3)13-8/h5-6H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid?
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid is sourced from PubChem (CID 844972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).