ethyl 4-ethoxy-2,5-dimethylbenzoate

C13H18O3 — CID 82552309

IUPACethyl 4-ethoxy-2,5-dimethylbenzoate
SMILESCCOC(=O)c1cc(C)c(OCC)cc1C
InChIInChI=1S/C13H18O3/c1-5-15-12-8-9(3)11(7-10(12)4)13(14)16-6-2/h7-8H,5-6H2,1-4H3
InChIKeyWWSBGBPSGUDQBE-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.88
Rot. Bonds4

About ethyl 4-ethoxy-2,5-dimethylbenzoate

ethyl 4-ethoxy-2,5-dimethylbenzoate (PubChem CID 82552309) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 4-ethoxy-2,5-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 4-ethoxy-2,5-dimethylbenzoate
PubChem CID82552309
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 4-ethoxy-2,5-dimethylbenzoate
SMILESCCOC(=O)c1cc(C)c(OCC)cc1C
InChIInChI=1S/C13H18O3/c1-5-15-12-8-9(3)11(7-10(12)4)13(14)16-6-2/h7-8H,5-6H2,1-4H3
InChIKeyWWSBGBPSGUDQBE-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-ethoxy-2,5-dimethylphenyl)ethanone
CID 82048712
ethyl 5-ethoxy-4-iodo-2-methylbenzoate
CID 162352683
1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione
CID 94686162
1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone
CID 82128115
2-(4-ethoxy-2,5-dimethylphenyl)-N-methyl-2-oxoacetamide
CID 82116584
(4-ethoxy-2,5-dimethylphenyl)-phenylmethanone
CID 82628812
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 4-carbamoyl-2-ethoxybenzoate
CID 132570188
4-ethoxy-N-(2-hydroxyethyl)-2,5-dimethylbenzamide
CID 96661430
(Z)-2-(4-ethoxy-2,5-dimethylphenyl)but-2-enedioic acid
CID 82122325
2-(4-ethoxy-2,5-dimethylphenyl)-2-oxo-N-propylacetamide
CID 94275424
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-2,5-dimethylbenzoate?
The IUPAC name of ethyl 4-ethoxy-2,5-dimethylbenzoate (CID 82552309) is ethyl 4-ethoxy-2,5-dimethylbenzoate.
What is the SMILES notation for ethyl 4-ethoxy-2,5-dimethylbenzoate?
The canonical SMILES for ethyl 4-ethoxy-2,5-dimethylbenzoate is CCOC(=O)c1cc(C)c(OCC)cc1C.
What is the InChIKey of ethyl 4-ethoxy-2,5-dimethylbenzoate?
The InChIKey is WWSBGBPSGUDQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-15-12-8-9(3)11(7-10(12)4)13(14)16-6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 4-ethoxy-2,5-dimethylbenzoate?
ethyl 4-ethoxy-2,5-dimethylbenzoate has a molecular weight of 222.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-2,5-dimethylbenzoate is sourced from PubChem (CID 82552309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).