methyl 2-(2-formyl-3,4-dimethylphenyl)acetate

C12H14O3 — CID 171024356

IUPACmethyl 2-(2-formyl-3,4-dimethylphenyl)acetate
SMILESCOC(=O)Cc1ccc(C)c(C)c1C=O
InChIInChI=1S/C12H14O3/c1-8-4-5-10(6-12(14)15-3)11(7-13)9(8)2/h4-5,7H,6H2,1-3H3
InChIKeyCIEVMCBGURLIJP-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.83
Rot. Bonds3

About methyl 2-(2-formyl-3,4-dimethylphenyl)acetate

methyl 2-(2-formyl-3,4-dimethylphenyl)acetate (PubChem CID 171024356) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 2-(2-formyl-3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-formyl-3,4-dimethylphenyl)acetate
PubChem CID171024356
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 2-(2-formyl-3,4-dimethylphenyl)acetate
SMILESCOC(=O)Cc1ccc(C)c(C)c1C=O
InChIInChI=1S/C12H14O3/c1-8-4-5-10(6-12(14)15-3)11(7-13)9(8)2/h4-5,7H,6H2,1-3H3
InChIKeyCIEVMCBGURLIJP-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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

ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate
CID 144916054
methyl 2-(6-chloro-2-formyl-3-methylphenyl)acetate
CID 171022124
methyl 2-(5-fluoro-2-formyl-3-methylphenyl)acetate
CID 171011164
methyl 2-[(2,3,4-trimethylphenyl)methylamino]acetate
CID 115232918
methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate
CID 171017935
methyl 2-(3,4-dimethyl-2-phenylmethoxyphenyl)acetate
CID 141452620
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
methyl 2-(2-bromo-3-iodo-4-methylphenyl)acetate
CID 171026161
ethyl 2-formyl-3,4-dimethylbenzoate
CID 171024989
methyl 2-(3-bromo-2-fluoro-4-methylphenyl)acetate
CID 171015076
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
methyl 2-(5-methoxy-2-methylphenyl)acetate
CID 170997183

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-formyl-3,4-dimethylphenyl)acetate?
The IUPAC name of methyl 2-(2-formyl-3,4-dimethylphenyl)acetate (CID 171024356) is methyl 2-(2-formyl-3,4-dimethylphenyl)acetate.
What is the SMILES notation for methyl 2-(2-formyl-3,4-dimethylphenyl)acetate?
The canonical SMILES for methyl 2-(2-formyl-3,4-dimethylphenyl)acetate is COC(=O)Cc1ccc(C)c(C)c1C=O.
What is the InChIKey of methyl 2-(2-formyl-3,4-dimethylphenyl)acetate?
The InChIKey is CIEVMCBGURLIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-4-5-10(6-12(14)15-3)11(7-13)9(8)2/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 2-(2-formyl-3,4-dimethylphenyl)acetate?
methyl 2-(2-formyl-3,4-dimethylphenyl)acetate has a molecular weight of 206.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-formyl-3,4-dimethylphenyl)acetate is sourced from PubChem (CID 171024356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).