ethane;5-ethyl-2,4-dimethylbenzoic acid

C13H20O2 — CID 142198563

IUPACethane;5-ethyl-2,4-dimethylbenzoic acid
SMILESCC.CCc1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C11H14O2.C2H6/c1-4-9-6-10(11(12)13)8(3)5-7(9)2;1-2/h5-6H,4H2,1-3H3,(H,12,13);1-2H3
InChIKeyFVGPBEILQYHSPI-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.59
Rot. Bonds2

About ethane;5-ethyl-2,4-dimethylbenzoic acid

ethane;5-ethyl-2,4-dimethylbenzoic acid (PubChem CID 142198563) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethane;5-ethyl-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Nameethane;5-ethyl-2,4-dimethylbenzoic acid
PubChem CID142198563
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethane;5-ethyl-2,4-dimethylbenzoic acid
SMILESCC.CCc1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C11H14O2.C2H6/c1-4-9-6-10(11(12)13)8(3)5-7(9)2;1-2/h5-6H,4H2,1-3H3,(H,12,13);1-2H3
InChIKeyFVGPBEILQYHSPI-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(hydroxymethyl)-2,4-dimethylbenzoic acid
CID 89037743
5-ethyl-2-fluoro-4-methylbenzoic acid
CID 118515389
4-(bromomethyl)-2,5-dimethylbenzoic acid
CID 165441298
CID 162313209
CID 162313209
5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid
CID 117379062
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603
2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid
CID 107515646
1-(4,5-diethyl-2-methylphenyl)ethanone
CID 18705096
5-iodo-2,4-dimethylbenzoic acid
CID 23091875
1-(5-ethyl-2-hydroxy-4-methylphenyl)ethanone
CID 22089064
2,3-diethyl-5-methylbenzoic acid;ethane
CID 177056808

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-2,4-dimethylbenzoic acid?
The IUPAC name of ethane;5-ethyl-2,4-dimethylbenzoic acid (CID 142198563) is ethane;5-ethyl-2,4-dimethylbenzoic acid.
What is the SMILES notation for ethane;5-ethyl-2,4-dimethylbenzoic acid?
The canonical SMILES for ethane;5-ethyl-2,4-dimethylbenzoic acid is CC.CCc1cc(C(=O)O)c(C)cc1C.
What is the InChIKey of ethane;5-ethyl-2,4-dimethylbenzoic acid?
The InChIKey is FVGPBEILQYHSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C2H6/c1-4-9-6-10(11(12)13)8(3)5-7(9)2;1-2/h5-6H,4H2,1-3H3,(H,12,13);1-2H3.
What are the key properties of ethane;5-ethyl-2,4-dimethylbenzoic acid?
ethane;5-ethyl-2,4-dimethylbenzoic acid has a molecular weight of 208.30 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-2,4-dimethylbenzoic acid is sourced from PubChem (CID 142198563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).