3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid

C13H16O3 — CID 57437406

IUPAC3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid
SMILESCCc1cc(C=O)cc(C)c1CCC(=O)O
InChIInChI=1S/C13H16O3/c1-3-11-7-10(8-14)6-9(2)12(11)4-5-13(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyOFDQUWSARBQDCV-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.39
Rot. Bonds5

About 3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid

3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid (PubChem CID 57437406) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid
PubChem CID57437406
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid
SMILESCCc1cc(C=O)cc(C)c1CCC(=O)O
InChIInChI=1S/C13H16O3/c1-3-11-7-10(8-14)6-9(2)12(11)4-5-13(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyOFDQUWSARBQDCV-UHFFFAOYSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid
CID 132775164
3-(2-ethyl-6-methylphenyl)propanoic acid
CID 82158159
2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid
CID 141152132
3-(4-ethyl-3,5-dimethylphenyl)propanoic acid;yttrium
CID 59858101
2-(4-formyl-2-methyl-6-nitrophenyl)acetic acid
CID 171014462
3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid
CID 57437403
methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate
CID 171021659
3-(1,4,6-trimethyl-2-oxo-3-pyridinyl)propanoic acid
CID 82526228
2-(2-ethyl-4-iodo-6-methylphenyl)acetic acid
CID 57419640
methyl 2-(2-ethyl-6-methyl-4-prop-1-enylphenyl)acetate
CID 167286299
4-hydroxy-3-methyl-5-prop-2-enylbenzaldehyde
CID 59720398
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid?
The IUPAC name of 3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid (CID 57437406) is 3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid?
The canonical SMILES for 3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid is CCc1cc(C=O)cc(C)c1CCC(=O)O.
What is the InChIKey of 3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid?
The InChIKey is OFDQUWSARBQDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-11-7-10(8-14)6-9(2)12(11)4-5-13(15)16/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid?
3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid is sourced from PubChem (CID 57437406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).