methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate

C14H17NO3 — CID 14066640

IUPACmethyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate
SMILESCCCCC#CC1C=CC(C=O)=CN1C(=O)OC
InChIInChI=1S/C14H17NO3/c1-3-4-5-6-7-13-9-8-12(11-16)10-15(13)14(17)18-2/h8-11,13H,3-5H2,1-2H3
InChIKeyNGLQAIWPAJQWKB-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.27
Rot. Bonds3

About methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate

methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate (PubChem CID 14066640) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate
PubChem CID14066640
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate
SMILESCCCCC#CC1C=CC(C=O)=CN1C(=O)OC
InChIInChI=1S/C14H17NO3/c1-3-4-5-6-7-13-9-8-12(11-16)10-15(13)14(17)18-2/h8-11,13H,3-5H2,1-2H3
InChIKeyNGLQAIWPAJQWKB-UHFFFAOYSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382564
methyl 3-formyl-2-(1-hexynyl)-1(2H)-pyridinecarboxylate
CID 14066630
dimethyl 2-hex-1-ynyl-2H-pyridine-1,5-dicarboxylate
CID 14066642

Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate (CID 14066640) is methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate is CCCCC#CC1C=CC(C=O)=CN1C(=O)OC.
What is the InChIKey of methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate?
The InChIKey is NGLQAIWPAJQWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-5-6-7-13-9-8-12(11-16)10-15(13)14(17)18-2/h8-11,13H,3-5H2,1-2H3.
What are the key properties of methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate?
methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-2-hex-1-ynyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 14066640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).