3-ethyl-2,4,5-trimethylbenzoic acid

C12H16O2 — CID 175228961

IUPAC3-ethyl-2,4,5-trimethylbenzoic acid
SMILESCCc1c(C)c(C)cc(C(=O)O)c1C
InChIInChI=1S/C12H16O2/c1-5-10-8(3)7(2)6-11(9(10)4)12(13)14/h6H,5H2,1-4H3,(H,13,14)
InChIKeySMZMRVIOFHYMBL-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.87
Rot. Bonds2

About 3-ethyl-2,4,5-trimethylbenzoic acid

3-ethyl-2,4,5-trimethylbenzoic acid (PubChem CID 175228961) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-ethyl-2,4,5-trimethylbenzoic acid.

Molecular Properties

Compound Name3-ethyl-2,4,5-trimethylbenzoic acid
PubChem CID175228961
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-ethyl-2,4,5-trimethylbenzoic acid
SMILESCCc1c(C)c(C)cc(C(=O)O)c1C
InChIInChI=1S/C12H16O2/c1-5-10-8(3)7(2)6-11(9(10)4)12(13)14/h6H,5H2,1-4H3,(H,13,14)
InChIKeySMZMRVIOFHYMBL-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
CID 87721465
CID 87721465
3-hydroxy-2,5-dimethylterephthalic acid
CID 169085386
3,5-diethyl-4-methylphthalic acid
CID 87702894
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
2,3-diethyl-5-methylbenzoic acid;ethane
CID 177056808
3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid
CID 3022100
3,5-diethyl-2,4,6-trimethylbenzoic acid
CID 58163461
acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene
CID 167475137
4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid
CID 122668907

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,4,5-trimethylbenzoic acid?
The IUPAC name of 3-ethyl-2,4,5-trimethylbenzoic acid (CID 175228961) is 3-ethyl-2,4,5-trimethylbenzoic acid.
What is the SMILES notation for 3-ethyl-2,4,5-trimethylbenzoic acid?
The canonical SMILES for 3-ethyl-2,4,5-trimethylbenzoic acid is CCc1c(C)c(C)cc(C(=O)O)c1C.
What is the InChIKey of 3-ethyl-2,4,5-trimethylbenzoic acid?
The InChIKey is SMZMRVIOFHYMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-10-8(3)7(2)6-11(9(10)4)12(13)14/h6H,5H2,1-4H3,(H,13,14).
What are the key properties of 3-ethyl-2,4,5-trimethylbenzoic acid?
3-ethyl-2,4,5-trimethylbenzoic acid has a molecular weight of 192.26 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,4,5-trimethylbenzoic acid is sourced from PubChem (CID 175228961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).