2-acetylhexanoic acid;pyridine

C13H19NO3 — CID 174798384

IUPAC2-acetylhexanoic acid;pyridine
SMILESCCCCC(C(C)=O)C(=O)O.c1ccncc1
InChIInChI=1S/C8H14O3.C5H5N/c1-3-4-5-7(6(2)9)8(10)11;1-2-4-6-5-3-1/h7H,3-5H2,1-2H3,(H,10,11);1-5H
InChIKeyAGAXCSYWKRAYGS-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.55
Rot. Bonds5

About 2-acetylhexanoic acid;pyridine

2-acetylhexanoic acid;pyridine (PubChem CID 174798384) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-acetylhexanoic acid;pyridine.

Molecular Properties

Compound Name2-acetylhexanoic acid;pyridine
PubChem CID174798384
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-acetylhexanoic acid;pyridine
SMILESCCCCC(C(C)=O)C(=O)O.c1ccncc1
InChIInChI=1S/C8H14O3.C5H5N/c1-3-4-5-7(6(2)9)8(10)11;1-2-4-6-5-3-1/h7H,3-5H2,1-2H3,(H,10,11);1-5H
InChIKeyAGAXCSYWKRAYGS-UHFFFAOYSA-N
XLogP2.55
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-acetylhexanoic acid;pyridine?
The IUPAC name of 2-acetylhexanoic acid;pyridine (CID 174798384) is 2-acetylhexanoic acid;pyridine.
What is the SMILES notation for 2-acetylhexanoic acid;pyridine?
The canonical SMILES for 2-acetylhexanoic acid;pyridine is CCCCC(C(C)=O)C(=O)O.c1ccncc1.
What is the InChIKey of 2-acetylhexanoic acid;pyridine?
The InChIKey is AGAXCSYWKRAYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C5H5N/c1-3-4-5-7(6(2)9)8(10)11;1-2-4-6-5-3-1/h7H,3-5H2,1-2H3,(H,10,11);1-5H.
What are the key properties of 2-acetylhexanoic acid;pyridine?
2-acetylhexanoic acid;pyridine has a molecular weight of 237.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylhexanoic acid;pyridine is sourced from PubChem (CID 174798384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).