3-(furan-2-yl)-2,2-dimethylpropanoic acid

C9H12O3 — CID 62997938

IUPAC3-(furan-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccco1)C(=O)O
InChIInChI=1S/C9H12O3/c1-9(2,8(10)11)6-7-4-3-5-12-7/h3-5H,6H2,1-2H3,(H,10,11)
InChIKeyZOCIVIITJHTYCK-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.93
Rot. Bonds3

About 3-(furan-2-yl)-2,2-dimethylpropanoic acid

3-(furan-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 62997938) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-(furan-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(furan-2-yl)-2,2-dimethylpropanoic acid
PubChem CID62997938
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-(furan-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccco1)C(=O)O
InChIInChI=1S/C9H12O3/c1-9(2,8(10)11)6-7-4-3-5-12-7/h3-5H,6H2,1-2H3,(H,10,11)
InChIKeyZOCIVIITJHTYCK-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-(furan-2-yl)-2-methylpropanoic acid
CID 67609490
2-(furan-2-ylmethyl)-2-methylbutanoic acid
CID 62998305
2,2-bis(furan-2-ylmethyl)pentanoic acid
CID 174666609
3-(furan-2-ylmethylsulfamoyl)-2,2-dimethylpropanoic acid
CID 28515608
4-[ethyl(furan-2-ylmethyl)amino]-2,2-dimethylbutanoic acid
CID 65248066
2-(2,4-dichlorophenyl)-3-(furan-2-yl)-2-methylpropanoic acid
CID 117048521
2-(3,4-dichlorophenyl)-3-(furan-2-yl)-2-methylpropanoic acid
CID 117048514
2-ethyl-2-(furan-2-ylmethyl)hexanoic acid
CID 62998124
2-(2-bromo-6-fluorophenyl)-3-(furan-2-yl)-2-methylpropanoic acid
CID 117048527
3-amino-1-(furan-2-yl)-3-methylbutan-2-one
CID 82413823
2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 55123873
2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid
CID 88542367

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(furan-2-yl)-2,2-dimethylpropanoic acid (CID 62997938) is 3-(furan-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(furan-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(furan-2-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1ccco1)C(=O)O.
What is the InChIKey of 3-(furan-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is ZOCIVIITJHTYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2,8(10)11)6-7-4-3-5-12-7/h3-5H,6H2,1-2H3,(H,10,11).
What are the key properties of 3-(furan-2-yl)-2,2-dimethylpropanoic acid?
3-(furan-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 168.19 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 62997938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).