butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate

C12H15NO4 — CID 79794234

IUPACbutyl 2-[(6-formyl-3-pyridinyl)oxy]acetate
SMILESCCCCOC(=O)COc1ccc(C=O)nc1
InChIInChI=1S/C12H15NO4/c1-2-3-6-16-12(15)9-17-11-5-4-10(8-14)13-7-11/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyNFGFUAFOPLOCFL-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.62
Rot. Bonds7

About butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate

butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate (PubChem CID 79794234) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate.

Molecular Properties

Compound Namebutyl 2-[(6-formyl-3-pyridinyl)oxy]acetate
PubChem CID79794234
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namebutyl 2-[(6-formyl-3-pyridinyl)oxy]acetate
SMILESCCCCOC(=O)COc1ccc(C=O)nc1
InChIInChI=1S/C12H15NO4/c1-2-3-6-16-12(15)9-17-11-5-4-10(8-14)13-7-11/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyNFGFUAFOPLOCFL-UHFFFAOYSA-N
XLogP1.62
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[(6-formyl-3-pyridinyl)oxy]acetamide
CID 79794503
butyl 2-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]acetate
CID 79782868
butyl 2-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]acetate
CID 159281133
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
propyl 2-(4-formylphenoxy)acetate
CID 17245126
2-[(6-formyl-3-pyridinyl)oxy]-N-(3-methylbutan-2-yl)acetamide
CID 79794063
butyl 2-(2-formyl-5-propoxyphenoxy)acetate
CID 60644190
5-pent-4-enoxypyridine-2-carbaldehyde
CID 79794228
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800497
5-(3-phenylpropoxy)pyridine-2-carbaldehyde
CID 79794594

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate?
The IUPAC name of butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate (CID 79794234) is butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate.
What is the SMILES notation for butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate?
The canonical SMILES for butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate is CCCCOC(=O)COc1ccc(C=O)nc1.
What is the InChIKey of butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate?
The InChIKey is NFGFUAFOPLOCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-3-6-16-12(15)9-17-11-5-4-10(8-14)13-7-11/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate?
butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate has a molecular weight of 237.25 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(6-formyl-3-pyridinyl)oxy]acetate is sourced from PubChem (CID 79794234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).