3-(2,2-dimethylcyclopropyl)benzoic acid

C12H14O2 — CID 68730456

IUPAC3-(2,2-dimethylcyclopropyl)benzoic acid
SMILESCC1(C)CC1c1cccc(C(=O)O)c1
InChIInChI=1S/C12H14O2/c1-12(2)7-10(12)8-4-3-5-9(6-8)11(13)14/h3-6,10H,7H2,1-2H3,(H,13,14)
InChIKeyIFBRAXCIWIVJDJ-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.90
Rot. Bonds2

About 3-(2,2-dimethylcyclopropyl)benzoic acid

3-(2,2-dimethylcyclopropyl)benzoic acid (PubChem CID 68730456) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-(2,2-dimethylcyclopropyl)benzoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylcyclopropyl)benzoic acid
PubChem CID68730456
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-(2,2-dimethylcyclopropyl)benzoic acid
SMILESCC1(C)CC1c1cccc(C(=O)O)c1
InChIInChI=1S/C12H14O2/c1-12(2)7-10(12)8-4-3-5-9(6-8)11(13)14/h3-6,10H,7H2,1-2H3,(H,13,14)
InChIKeyIFBRAXCIWIVJDJ-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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3-(1-methylsulfonylazetidin-3-yl)benzoic acid
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3-[(2S)-oxolan-2-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylcyclopropyl)benzoic acid?
The IUPAC name of 3-(2,2-dimethylcyclopropyl)benzoic acid (CID 68730456) is 3-(2,2-dimethylcyclopropyl)benzoic acid.
What is the SMILES notation for 3-(2,2-dimethylcyclopropyl)benzoic acid?
The canonical SMILES for 3-(2,2-dimethylcyclopropyl)benzoic acid is CC1(C)CC1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2,2-dimethylcyclopropyl)benzoic acid?
The InChIKey is IFBRAXCIWIVJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-12(2)7-10(12)8-4-3-5-9(6-8)11(13)14/h3-6,10H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-(2,2-dimethylcyclopropyl)benzoic acid?
3-(2,2-dimethylcyclopropyl)benzoic acid has a molecular weight of 190.24 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylcyclopropyl)benzoic acid is sourced from PubChem (CID 68730456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).