dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate

C15H19NO4 — CID 14066632

IUPACdimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate
SMILESCCCCC#CC1C(C(=O)OC)=CC=CN1C(=O)OC
InChIInChI=1S/C15H19NO4/c1-4-5-6-7-10-13-12(14(17)19-2)9-8-11-16(13)15(18)20-3/h8-9,11,13H,4-6H2,1-3H3
InChIKeyTXFYLXVVGUSUHH-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.24
Rot. Bonds3

About dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate

dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate (PubChem CID 14066632) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate
PubChem CID14066632
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namedimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate
SMILESCCCCC#CC1C(C(=O)OC)=CC=CN1C(=O)OC
InChIInChI=1S/C15H19NO4/c1-4-5-6-7-10-13-12(14(17)19-2)9-8-11-16(13)15(18)20-3/h8-9,11,13H,4-6H2,1-3H3
InChIKeyTXFYLXVVGUSUHH-UHFFFAOYSA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-formyl-2-(1-hexynyl)-1(2H)-pyridinecarboxylate
CID 14066630
dimethyl 2-hex-1-ynyl-2H-pyridine-1,5-dicarboxylate
CID 14066642
4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate
CID 14918497
1-O-tert-butyl 3-O-ethyl 2-methyl-2H-pyridine-1,3-dicarboxylate
CID 168071691
Methyl 2-ethyl-4-(3-methyl-2-oxo-1-pyridinyl)but-2-enoate
CID 77101290

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate (CID 14066632) is dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate is CCCCC#CC1C(C(=O)OC)=CC=CN1C(=O)OC.
What is the InChIKey of dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate?
The InChIKey is TXFYLXVVGUSUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-5-6-7-10-13-12(14(17)19-2)9-8-11-16(13)15(18)20-3/h8-9,11,13H,4-6H2,1-3H3.
What are the key properties of dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate?
dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hex-1-ynyl-2H-pyridine-1,3-dicarboxylate is sourced from PubChem (CID 14066632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).