diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate

C29H44N2O10 — CID 162141266

IUPACdiethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(OCC)OCC)n1.CCOC(=O)c1cccc(C=O)n1.CCOC(OCC)OCC
InChIInChI=1S/C13H19NO4.C9H9NO3.C7H16O3/c1-4-16-12(15)10-8-7-9-11(14-10)13(17-5-2)18-6-3;1-2-13-9(12)8-5-3-4-7(6-11)10-8;1-4-8-7(9-5-2)10-6-3/h7-9,13H,4-6H2,1-3H3;3-6H,2H2,1H3;7H,4-6H2,1-3H3
InChIKeyZJYLYRBFNRGOEZ-UHFFFAOYSA-N
MW580.68 g/mol
LogP4.78
Rot. Bonds16

About diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate

diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate (PubChem CID 162141266) has the molecular formula C29H44N2O10 and a molecular weight of 580.68 g/mol. Its IUPAC name is diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate.

Molecular Properties

Compound Namediethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate
PubChem CID162141266
Molecular FormulaC29H44N2O10
Molecular Weight580.68 g/mol
Exact Mass580.30
IUPAC Namediethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(OCC)OCC)n1.CCOC(=O)c1cccc(C=O)n1.CCOC(OCC)OCC
InChIInChI=1S/C13H19NO4.C9H9NO3.C7H16O3/c1-4-16-12(15)10-8-7-9-11(14-10)13(17-5-2)18-6-3;1-2-13-9(12)8-5-3-4-7(6-11)10-8;1-4-8-7(9-5-2)10-6-3/h7-9,13H,4-6H2,1-3H3;3-6H,2H2,1H3;7H,4-6H2,1-3H3
InChIKeyZJYLYRBFNRGOEZ-UHFFFAOYSA-N
XLogP4.78
TPSA141.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[(1S)-1-amino-2-hydroxyethyl]pyridine-2-carboxylate
CID 131869074
ethyl 6-(diethoxymethyl)pyridine-2-carboximidate
CID 10354852
ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate
CID 170796783
ethyl 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyridine-2-carboxylate
CID 171864733
ethyl 6-[hydroxy-(2-hydroxyphenyl)methyl]pyridine-2-carboxylate
CID 135012429
4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid
CID 171878354
ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171892688
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 6-(2-aminopropoxy)pyridine-2-carboxylate
CID 155937838
ethyl 6-[2,3-dihydro-1,3-thiazol-4-yl(hydroxy)methyl]pyridine-2-carboxylate
CID 162531782
ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate
CID 177391937
ethyl 6-(3-amino-5-methylphenyl)pyridine-2-carboxylate
CID 137423081

Frequently Asked Questions

What is the IUPAC name of diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate?
The IUPAC name of diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate (CID 162141266) is diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate.
What is the SMILES notation for diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate?
The canonical SMILES for diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate is CCOC(=O)c1cccc(C(OCC)OCC)n1.CCOC(=O)c1cccc(C=O)n1.CCOC(OCC)OCC.
What is the InChIKey of diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate?
The InChIKey is ZJYLYRBFNRGOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4.C9H9NO3.C7H16O3/c1-4-16-12(15)10-8-7-9-11(14-10)13(17-5-2)18-6-3;1-2-13-9(12)8-5-3-4-7(6-11)10-8;1-4-8-7(9-5-2)10-6-3/h7-9,13H,4-6H2,1-3H3;3-6H,2H2,1H3;7H,4-6H2,1-3H3.
What are the key properties of diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate?
diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate has a molecular weight of 580.68 g/mol, XLogP of 4.78, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxymethoxyethane;ethyl 6-(diethoxymethyl)pyridine-2-carboxylate;ethyl 6-formylpyridine-2-carboxylate is sourced from PubChem (CID 162141266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).