4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate

C13H19NO4 — CID 42338947

IUPAC4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)[O-])ccc1OCC[NH+](C)C
InChIInChI=1S/C13H19NO4/c1-4-17-12-9-10(13(15)16)5-6-11(12)18-8-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyYXMSQEALQIMMDB-UHFFFAOYSA-N
MW253.30 g/mol
LogP-1.03
Rot. Bonds7

About 4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate

4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate (PubChem CID 42338947) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate.

Molecular Properties

Compound Name4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate
PubChem CID42338947
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)[O-])ccc1OCC[NH+](C)C
InChIInChI=1S/C13H19NO4/c1-4-17-12-9-10(13(15)16)5-6-11(12)18-8-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyYXMSQEALQIMMDB-UHFFFAOYSA-N
XLogP-1.03
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate
CID 42180813
(E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 42305081
3-ethoxy-4-methoxybenzoate
CID 7020473
3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate
CID 42230796
3-chloro-4-ethoxybenzoate
CID 6927202
2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride
CID 18526676
bis(3,4-diethoxyphenyl)methanone
CID 135325793
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
ethyl 3,4-diethoxybenzoate
CID 586407
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate?
The IUPAC name of 4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate (CID 42338947) is 4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate.
What is the SMILES notation for 4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate?
The canonical SMILES for 4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate is CCOc1cc(C(=O)[O-])ccc1OCC[NH+](C)C.
What is the InChIKey of 4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate?
The InChIKey is YXMSQEALQIMMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-17-12-9-10(13(15)16)5-6-11(12)18-8-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16).
What are the key properties of 4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate?
4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate has a molecular weight of 253.30 g/mol, XLogP of -1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate is sourced from PubChem (CID 42338947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).