methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate

C12H15NO4 — CID 79794322

IUPACmethyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(C=O)nc1
InChIInChI=1S/C12H15NO4/c1-12(2,11(15)16-3)8-17-10-5-4-9(7-14)13-6-10/h4-7H,8H2,1-3H3
InChIKeyRKDANQSFWOIWLX-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.47
Rot. Bonds5

About methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate

methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate (PubChem CID 79794322) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate
PubChem CID79794322
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(C=O)nc1
InChIInChI=1S/C12H15NO4/c1-12(2,11(15)16-3)8-17-10-5-4-9(7-14)13-6-10/h4-7H,8H2,1-3H3
InChIKeyRKDANQSFWOIWLX-UHFFFAOYSA-N
XLogP1.47
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate (CID 79794322) is methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(C=O)nc1.
What is the InChIKey of methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate?
The InChIKey is RKDANQSFWOIWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2,11(15)16-3)8-17-10-5-4-9(7-14)13-6-10/h4-7H,8H2,1-3H3.
What are the key properties of methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate?
methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate has a molecular weight of 237.25 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-formyl-3-pyridinyl)oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 79794322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).