acetyl acetate;ethane;pyridine

C11H17NO3 — CID 143350505

IUPACacetyl acetate;ethane;pyridine
SMILESCC.CC(=O)OC(C)=O.c1ccncc1
InChIInChI=1S/C5H5N.C4H6O3.C2H6/c1-2-4-6-5-3-1;1-3(5)7-4(2)6;1-2/h1-5H;1-2H3;1-2H3
InChIKeyVTKPBNTVSRQXFV-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.20
Rot. Bonds

About acetyl acetate;ethane;pyridine

acetyl acetate;ethane;pyridine (PubChem CID 143350505) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is acetyl acetate;ethane;pyridine.

Molecular Properties

Compound Nameacetyl acetate;ethane;pyridine
PubChem CID143350505
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameacetyl acetate;ethane;pyridine
SMILESCC.CC(=O)OC(C)=O.c1ccncc1
InChIInChI=1S/C5H5N.C4H6O3.C2H6/c1-2-4-6-5-3-1;1-3(5)7-4(2)6;1-2/h1-5H;1-2H3;1-2H3
InChIKeyVTKPBNTVSRQXFV-UHFFFAOYSA-N
XLogP2.20
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 acetyl acetate;ethane;pyridine?
The IUPAC name of acetyl acetate;ethane;pyridine (CID 143350505) is acetyl acetate;ethane;pyridine.
What is the SMILES notation for acetyl acetate;ethane;pyridine?
The canonical SMILES for acetyl acetate;ethane;pyridine is CC.CC(=O)OC(C)=O.c1ccncc1.
What is the InChIKey of acetyl acetate;ethane;pyridine?
The InChIKey is VTKPBNTVSRQXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C4H6O3.C2H6/c1-2-4-6-5-3-1;1-3(5)7-4(2)6;1-2/h1-5H;1-2H3;1-2H3.
What are the key properties of acetyl acetate;ethane;pyridine?
acetyl acetate;ethane;pyridine has a molecular weight of 211.26 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;ethane;pyridine is sourced from PubChem (CID 143350505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).