2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid

C16H25NO4 — CID 82151667

IUPAC2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid
SMILESCCCCCCOc1cccn(C(C(=O)O)C(C)C)c1=O
InChIInChI=1S/C16H25NO4/c1-4-5-6-7-11-21-13-9-8-10-17(15(13)18)14(12(2)3)16(19)20/h8-10,12,14H,4-7,11H2,1-3H3,(H,19,20)
InChIKeyXZQMAWOWUZWRPX-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.09
Rot. Bonds9

About 2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid

2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid (PubChem CID 82151667) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid
PubChem CID82151667
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid
SMILESCCCCCCOc1cccn(C(C(=O)O)C(C)C)c1=O
InChIInChI=1S/C16H25NO4/c1-4-5-6-7-11-21-13-9-8-10-17(15(13)18)14(12(2)3)16(19)20/h8-10,12,14H,4-7,11H2,1-3H3,(H,19,20)
InChIKeyXZQMAWOWUZWRPX-UHFFFAOYSA-N
XLogP3.09
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.09
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

2-(3-heptoxy-2-oxo-1-pyridinyl)acetic acid
CID 82056085
3-(3-nonoxy-2-oxo-1-pyridinyl)propanoic acid
CID 98646565
5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid
CID 98900242
3-heptoxy-1-(2-hydroxyethyl)pyridin-2-one
CID 82150733
2-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864
5-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]furan-2-carboxylic acid
CID 82056227
2-(3-butoxy-2-oxo-1-pyridinyl)-2-ethylbutanoic acid
CID 82152064
1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one
CID 82151500
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
2-[[1-(1-aminopropan-2-yl)-2-oxo-3-pyridinyl]oxy]-N-butylacetamide
CID 82143796
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid (CID 82151667) is 2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid is CCCCCCOc1cccn(C(C(=O)O)C(C)C)c1=O.
What is the InChIKey of 2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The InChIKey is XZQMAWOWUZWRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-5-6-7-11-21-13-9-8-10-17(15(13)18)14(12(2)3)16(19)20/h8-10,12,14H,4-7,11H2,1-3H3,(H,19,20).
What are the key properties of 2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid has a molecular weight of 295.38 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexoxy-2-oxo-1-pyridinyl)-3-methylbutanoic acid is sourced from PubChem (CID 82151667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).