methyl 7-oxo-8-pyridin-2-yloct-2-ynoate

C14H15NO3 — CID 23243938

IUPACmethyl 7-oxo-8-pyridin-2-yloct-2-ynoate
SMILESCOC(=O)C#CCCCC(=O)Cc1ccccn1
InChIInChI=1S/C14H15NO3/c1-18-14(17)9-4-2-3-8-13(16)11-12-7-5-6-10-15-12/h5-7,10H,2-3,8,11H2,1H3
InChIKeyMYMHOIGAHXCWOG-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.54
Rot. Bonds5

About methyl 7-oxo-8-pyridin-2-yloct-2-ynoate

methyl 7-oxo-8-pyridin-2-yloct-2-ynoate (PubChem CID 23243938) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 7-oxo-8-pyridin-2-yloct-2-ynoate.

Molecular Properties

Compound Namemethyl 7-oxo-8-pyridin-2-yloct-2-ynoate
PubChem CID23243938
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 7-oxo-8-pyridin-2-yloct-2-ynoate
SMILESCOC(=O)C#CCCCC(=O)Cc1ccccn1
InChIInChI=1S/C14H15NO3/c1-18-14(17)9-4-2-3-8-13(16)11-12-7-5-6-10-15-12/h5-7,10H,2-3,8,11H2,1H3
InChIKeyMYMHOIGAHXCWOG-UHFFFAOYSA-N
XLogP1.54
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(Pyridin-2-yl)propan-2-one
CID 95910
3-(Pyridin-2-yl)propanoic acid
CID 564292
Methyl 2-pyridylacetate
CID 74264
Ethyl 2-pyridylacetate
CID 75960
2-Propionylpyridine
CID 520574
1,1,1-Trifluoro-3-(pyridin-2-yl)propan-2-one
CID 255099
3-Oxo-2-(pyridin-2-yl)butanenitrile
CID 331541
1-(3-Methylpyridin-2-Yl)Acetone
CID 16640571
1-(Pyridin-2-yl)butan-1-one
CID 556348
1-(6-Methyl-2-pyridinyl)acetone
CID 571953
Ethyl difluoro(pyridin-2-yl)acetate
CID 10631894
3,3,4,4,5,5,5-Heptafluoro-1-pyridin-2-ylpentan-2-one
CID 255089

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-8-pyridin-2-yloct-2-ynoate?
The IUPAC name of methyl 7-oxo-8-pyridin-2-yloct-2-ynoate (CID 23243938) is methyl 7-oxo-8-pyridin-2-yloct-2-ynoate.
What is the SMILES notation for methyl 7-oxo-8-pyridin-2-yloct-2-ynoate?
The canonical SMILES for methyl 7-oxo-8-pyridin-2-yloct-2-ynoate is COC(=O)C#CCCCC(=O)Cc1ccccn1.
What is the InChIKey of methyl 7-oxo-8-pyridin-2-yloct-2-ynoate?
The InChIKey is MYMHOIGAHXCWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-18-14(17)9-4-2-3-8-13(16)11-12-7-5-6-10-15-12/h5-7,10H,2-3,8,11H2,1H3.
What are the key properties of methyl 7-oxo-8-pyridin-2-yloct-2-ynoate?
methyl 7-oxo-8-pyridin-2-yloct-2-ynoate has a molecular weight of 245.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-8-pyridin-2-yloct-2-ynoate is sourced from PubChem (CID 23243938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).