2,3,5,6-tetramethylbenzoic acid

C11H14O2 — CID 17452

IUPAC2,3,5,6-tetramethylbenzoic acid
SMILESCc1cc(C)c(C)c(C(=O)O)c1C
InChIInChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)
InChIKeySTIDRZRESMTQBD-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.62
Rot. Bonds1

About 2,3,5,6-tetramethylbenzoic acid

2,3,5,6-tetramethylbenzoic acid (PubChem CID 17452) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2,3,5,6-tetramethylbenzoic acid.

Molecular Properties

Compound Name2,3,5,6-tetramethylbenzoic acid
PubChem CID17452
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2,3,5,6-tetramethylbenzoic acid
SMILESCc1cc(C)c(C)c(C(=O)O)c1C
InChIInChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)
InChIKeySTIDRZRESMTQBD-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Benzoic Acid
CID 243
Phthalic Acid
CID 1017
Terephthalic Acid
CID 7489
Bexarotene
CID 82146
Isophthalic Acid
CID 8496
P-Toluic Acid
CID 7470
4-tert-Butylbenzoic acid
CID 7403
2-Methylbenzoic acid
CID 8373
Arotinoid acid
CID 5289501
4-Isopropylbenzoic Acid
CID 10820
9-Anthracenecarboxylic acid
CID 2201
3-(Trifluoromethyl)benzoic acid
CID 9963

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetramethylbenzoic acid?
The IUPAC name of 2,3,5,6-tetramethylbenzoic acid (CID 17452) is 2,3,5,6-tetramethylbenzoic acid.
What is the SMILES notation for 2,3,5,6-tetramethylbenzoic acid?
The canonical SMILES for 2,3,5,6-tetramethylbenzoic acid is Cc1cc(C)c(C)c(C(=O)O)c1C.
What is the InChIKey of 2,3,5,6-tetramethylbenzoic acid?
The InChIKey is STIDRZRESMTQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13).
What are the key properties of 2,3,5,6-tetramethylbenzoic acid?
2,3,5,6-tetramethylbenzoic acid has a molecular weight of 178.23 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethylbenzoic acid is sourced from PubChem (CID 17452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).