(3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate

C14H19NO4 — CID 174640675

IUPAC(3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate
SMILESCCCCCC(=O)OCn1cccc(C(C)=O)c1=O
InChIInChI=1S/C14H19NO4/c1-3-4-5-8-13(17)19-10-15-9-6-7-12(11(2)16)14(15)18/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyJUJYEAOEGIVJJM-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.13
Rot. Bonds7

About (3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate

(3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate (PubChem CID 174640675) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate.

Molecular Properties

Compound Name(3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate
PubChem CID174640675
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate
SMILESCCCCCC(=O)OCn1cccc(C(C)=O)c1=O
InChIInChI=1S/C14H19NO4/c1-3-4-5-8-13(17)19-10-15-9-6-7-12(11(2)16)14(15)18/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyJUJYEAOEGIVJJM-UHFFFAOYSA-N
XLogP2.13
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate
CID 13014288
2-oxo-1-pentylpyridine-3-carboximidamide
CID 82526707
[3-(hydroxymethyl)indol-1-yl]methyl octanoate
CID 171593267
N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide
CID 107017729
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(2-acetyl-6-methoxyphenyl) hexanoate
CID 175201199
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
(2-pentanoyloxyphenyl) hexanoate
CID 90024108

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate?
The IUPAC name of (3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate (CID 174640675) is (3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate.
What is the SMILES notation for (3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate?
The canonical SMILES for (3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate is CCCCCC(=O)OCn1cccc(C(C)=O)c1=O.
What is the InChIKey of (3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate?
The InChIKey is JUJYEAOEGIVJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-4-5-8-13(17)19-10-15-9-6-7-12(11(2)16)14(15)18/h6-7,9H,3-5,8,10H2,1-2H3.
What are the key properties of (3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate?
(3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate has a molecular weight of 265.31 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate is sourced from PubChem (CID 174640675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).