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

C10H14O3 — CID 83817123

IUPAC2-(furan-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)c1ccco1
InChIInChI=1S/C10H14O3/c1-10(2,3)8(9(11)12)7-5-4-6-13-7/h4-6,8H,1-3H3,(H,11,12)
InChIKeyVIHMLVPTJVEAPJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.49
Rot. Bonds2

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

2-(furan-2-yl)-3,3-dimethylbutanoic acid (PubChem CID 83817123) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(furan-2-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(furan-2-yl)-3,3-dimethylbutanoic acid
PubChem CID83817123
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-(furan-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)c1ccco1
InChIInChI=1S/C10H14O3/c1-10(2,3)8(9(11)12)7-5-4-6-13-7/h4-6,8H,1-3H3,(H,11,12)
InChIKeyVIHMLVPTJVEAPJ-UHFFFAOYSA-N
XLogP2.49
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(furan-2-yl)propanedioic acid
CID 19790856
(3S)-3-amino-3-(furan-2-yl)-2,2-dimethylpropanoic acid
CID 55292739
2-[1-(furan-2-yl)ethylamino]-2-methylpropanoic acid
CID 82238331
3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 104644855
3-(furan-2-yl)pentane-2,4-dione
CID 12548240
2-(furan-2-yl)-3-sulfanylpropanoic acid
CID 117241167
(2R)-2-(furan-2-yl)butanedioic acid
CID 919498
2-(furan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 166000301
2-[1-(furan-2-yl)ethylcarbamoylamino]propanoic acid
CID 61199815
2,3-bis(furan-2-yl)propanoic acid
CID 151762874
(2R,3R)-3-(furan-2-yl)-3-hydroxy-2-phenylpropanoic acid
CID 3088964
(3S)-3-(furan-2-yl)-3-hydroxypropanoic acid
CID 69050344

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(furan-2-yl)-3,3-dimethylbutanoic acid (CID 83817123) is 2-(furan-2-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(furan-2-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(furan-2-yl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)c1ccco1.
What is the InChIKey of 2-(furan-2-yl)-3,3-dimethylbutanoic acid?
The InChIKey is VIHMLVPTJVEAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2,3)8(9(11)12)7-5-4-6-13-7/h4-6,8H,1-3H3,(H,11,12).
What are the key properties of 2-(furan-2-yl)-3,3-dimethylbutanoic acid?
2-(furan-2-yl)-3,3-dimethylbutanoic acid has a molecular weight of 182.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 83817123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).