acetyl acetate;1-methylimidazole;oxolane;pyridine

C17H25N3O4 — CID 159852482

IUPACacetyl acetate;1-methylimidazole;oxolane;pyridine
SMILESC1CCOC1.CC(=O)OC(C)=O.Cn1ccnc1.c1ccncc1
InChIInChI=1S/C5H5N.C4H6N2.C4H6O3.C4H8O/c1-2-4-6-5-3-1;1-6-3-2-5-4-6;1-3(5)7-4(2)6;1-2-4-5-3-1/h1-5H;2-4H,1H3;1-2H3;1-4H2
InChIKeyNQCOZRIVXRDNTL-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.39
Rot. Bonds

About acetyl acetate;1-methylimidazole;oxolane;pyridine

acetyl acetate;1-methylimidazole;oxolane;pyridine (PubChem CID 159852482) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is acetyl acetate;1-methylimidazole;oxolane;pyridine.

Molecular Properties

Compound Nameacetyl acetate;1-methylimidazole;oxolane;pyridine
PubChem CID159852482
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nameacetyl acetate;1-methylimidazole;oxolane;pyridine
SMILESC1CCOC1.CC(=O)OC(C)=O.Cn1ccnc1.c1ccncc1
InChIInChI=1S/C5H5N.C4H6N2.C4H6O3.C4H8O/c1-2-4-6-5-3-1;1-6-3-2-5-4-6;1-3(5)7-4(2)6;1-2-4-5-3-1/h1-5H;2-4H,1H3;1-2H3;1-4H2
InChIKeyNQCOZRIVXRDNTL-UHFFFAOYSA-N
XLogP2.39
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1-methylimidazole;oxolane;pyridine?
The IUPAC name of acetyl acetate;1-methylimidazole;oxolane;pyridine (CID 159852482) is acetyl acetate;1-methylimidazole;oxolane;pyridine.
What is the SMILES notation for acetyl acetate;1-methylimidazole;oxolane;pyridine?
The canonical SMILES for acetyl acetate;1-methylimidazole;oxolane;pyridine is C1CCOC1.CC(=O)OC(C)=O.Cn1ccnc1.c1ccncc1.
What is the InChIKey of acetyl acetate;1-methylimidazole;oxolane;pyridine?
The InChIKey is NQCOZRIVXRDNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C4H6N2.C4H6O3.C4H8O/c1-2-4-6-5-3-1;1-6-3-2-5-4-6;1-3(5)7-4(2)6;1-2-4-5-3-1/h1-5H;2-4H,1H3;1-2H3;1-4H2.
What are the key properties of acetyl acetate;1-methylimidazole;oxolane;pyridine?
acetyl acetate;1-methylimidazole;oxolane;pyridine has a molecular weight of 335.40 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;1-methylimidazole;oxolane;pyridine is sourced from PubChem (CID 159852482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).