2-ethyl-3-propan-2-ylbenzoic acid

C12H16O2 — CID 89352889

IUPAC2-ethyl-3-propan-2-ylbenzoic acid
SMILESCCc1c(C(=O)O)cccc1C(C)C
InChIInChI=1S/C12H16O2/c1-4-9-10(8(2)3)6-5-7-11(9)12(13)14/h5-8H,4H2,1-3H3,(H,13,14)
InChIKeyCPAKTEHXSZRDCW-UHFFFAOYSA-N
MW192.26 g/mol
LogP3.07
Rot. Bonds3

About 2-ethyl-3-propan-2-ylbenzoic acid

2-ethyl-3-propan-2-ylbenzoic acid (PubChem CID 89352889) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-ethyl-3-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-ethyl-3-propan-2-ylbenzoic acid
PubChem CID89352889
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-ethyl-3-propan-2-ylbenzoic acid
SMILESCCc1c(C(=O)O)cccc1C(C)C
InChIInChI=1S/C12H16O2/c1-4-9-10(8(2)3)6-5-7-11(9)12(13)14/h5-8H,4H2,1-3H3,(H,13,14)
InChIKeyCPAKTEHXSZRDCW-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-ethyl-3-propan-2-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-aminoethyl)-2-ethylbenzoic acid
CID 55295988
3-borono-2-ethylbenzoic acid
CID 69482595
3-amino-2-ethylbenzoic acid
CID 18185344
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
2-ethyl-3-iodobenzoic acid
CID 22121847
2-ethyl-3-fluorobenzoic acid
CID 52911005
2-ethyl-3-(2-hydroxypropan-2-yl)benzoic acid
CID 57076589
3-ethenyl-2-ethylbenzoic acid
CID 70289721
2-cyano-3-propan-2-ylbenzoic acid
CID 123659898
2-ethyl-3-(ethylcarbamoyl)benzoic acid
CID 169449850
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
3-(2,3-dihydroxyphenyl)-2-ethylbenzoic acid
CID 90117992

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-propan-2-ylbenzoic acid?
The IUPAC name of 2-ethyl-3-propan-2-ylbenzoic acid (CID 89352889) is 2-ethyl-3-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-ethyl-3-propan-2-ylbenzoic acid?
The canonical SMILES for 2-ethyl-3-propan-2-ylbenzoic acid is CCc1c(C(=O)O)cccc1C(C)C.
What is the InChIKey of 2-ethyl-3-propan-2-ylbenzoic acid?
The InChIKey is CPAKTEHXSZRDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-9-10(8(2)3)6-5-7-11(9)12(13)14/h5-8H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-ethyl-3-propan-2-ylbenzoic acid?
2-ethyl-3-propan-2-ylbenzoic acid has a molecular weight of 192.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-propan-2-ylbenzoic acid is sourced from PubChem (CID 89352889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).