ethyl 2-formyl-3,4-dimethylbenzoate

C12H14O3 — CID 171024989

IUPACethyl 2-formyl-3,4-dimethylbenzoate
SMILESCCOC(=O)c1ccc(C)c(C)c1C=O
InChIInChI=1S/C12H14O3/c1-4-15-12(14)10-6-5-8(2)9(3)11(10)7-13/h5-7H,4H2,1-3H3
InChIKeyAJIWNEIDTVLFDN-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.29
Rot. Bonds3

About ethyl 2-formyl-3,4-dimethylbenzoate

ethyl 2-formyl-3,4-dimethylbenzoate (PubChem CID 171024989) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 2-formyl-3,4-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 2-formyl-3,4-dimethylbenzoate
PubChem CID171024989
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 2-formyl-3,4-dimethylbenzoate
SMILESCCOC(=O)c1ccc(C)c(C)c1C=O
InChIInChI=1S/C12H14O3/c1-4-15-12(14)10-6-5-8(2)9(3)11(10)7-13/h5-7H,4H2,1-3H3
InChIKeyAJIWNEIDTVLFDN-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
ethyl 2-formyl-3-propanoylbenzoate
CID 134642892
ethyl 3,4-dimethyl-2-methylsulfanylbenzoate
CID 18978007
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
ethyl 4-cyano-2-formyl-3-sulfanylbenzoate
CID 134644120
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 2-formyl-6-methylpyridine-3-carboxylate
CID 112757143
ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate
CID 134642864
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 4-amino-2-bromo-3-methylbenzoate
CID 171020944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-3,4-dimethylbenzoate?
The IUPAC name of ethyl 2-formyl-3,4-dimethylbenzoate (CID 171024989) is ethyl 2-formyl-3,4-dimethylbenzoate.
What is the SMILES notation for ethyl 2-formyl-3,4-dimethylbenzoate?
The canonical SMILES for ethyl 2-formyl-3,4-dimethylbenzoate is CCOC(=O)c1ccc(C)c(C)c1C=O.
What is the InChIKey of ethyl 2-formyl-3,4-dimethylbenzoate?
The InChIKey is AJIWNEIDTVLFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-15-12(14)10-6-5-8(2)9(3)11(10)7-13/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-formyl-3,4-dimethylbenzoate?
ethyl 2-formyl-3,4-dimethylbenzoate has a molecular weight of 206.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-3,4-dimethylbenzoate is sourced from PubChem (CID 171024989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).