5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid

C17H27NO4 — CID 98900242

IUPAC5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid
SMILESCCCCCCCOc1cccn(CCCCC(=O)O)c1=O
InChIInChI=1S/C17H27NO4/c1-2-3-4-5-8-14-22-15-10-9-13-18(17(15)21)12-7-6-11-16(19)20/h9-10,13H,2-8,11-12,14H2,1H3,(H,19,20)
InChIKeyYBOVUVGIEHMVMO-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.45
Rot. Bonds12

About 5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid

5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid (PubChem CID 98900242) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid.

Molecular Properties

Compound Name5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid
PubChem CID98900242
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid
SMILESCCCCCCCOc1cccn(CCCCC(=O)O)c1=O
InChIInChI=1S/C17H27NO4/c1-2-3-4-5-8-14-22-15-10-9-13-18(17(15)21)12-7-6-11-16(19)20/h9-10,13H,2-8,11-12,14H2,1H3,(H,19,20)
InChIKeyYBOVUVGIEHMVMO-UHFFFAOYSA-N
XLogP3.45
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-nonoxy-2-oxo-1-pyridinyl)propanoic acid
CID 98646565
2-(3-heptoxy-2-oxo-1-pyridinyl)acetic acid
CID 82056085
3-heptoxy-1-(2-hydroxyethyl)pyridin-2-one
CID 82150733
5-[2-oxo-3-(2-phenylethoxy)-1-pyridinyl]pentanoic acid
CID 94758205
5-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]pentanoic acid
CID 82151546
5-[3-(2-methylprop-2-enoxy)-2-oxo-1-pyridinyl]pentanoic acid
CID 82151547
4-[3-[2-[butyl(methyl)amino]-2-oxoethoxy]-2-oxo-1-pyridinyl]butanoic acid
CID 82151424
5-[3-(2-morpholin-4-ylethoxy)-2-oxo-1-pyridinyl]pentanoic acid
CID 82151552
5-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]furan-2-carboxylic acid
CID 82056227
1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one
CID 82151500
5-(3-hydroxy-2-oxo-1-pyridinyl)pentanoic acid
CID 10443125
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406

Frequently Asked Questions

What is the IUPAC name of 5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid?
The IUPAC name of 5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid (CID 98900242) is 5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid.
What is the SMILES notation for 5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid?
The canonical SMILES for 5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid is CCCCCCCOc1cccn(CCCCC(=O)O)c1=O.
What is the InChIKey of 5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid?
The InChIKey is YBOVUVGIEHMVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-2-3-4-5-8-14-22-15-10-9-13-18(17(15)21)12-7-6-11-16(19)20/h9-10,13H,2-8,11-12,14H2,1H3,(H,19,20).
What are the key properties of 5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid?
5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid has a molecular weight of 309.41 g/mol, XLogP of 3.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid is sourced from PubChem (CID 98900242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).