acetyl acetate;hydrochloride

C4H7ClO3 — CID 87138027

IUPACacetyl acetate;hydrochloride
SMILESCC(=O)OC(C)=O.Cl
InChIInChI=1S/C4H6O3.ClH/c1-3(5)7-4(2)6;/h1-2H3;1H
InChIKeyNOMPNCQDVUXULT-UHFFFAOYSA-N
MW138.55 g/mol
LogP0.52
Rot. Bonds

About acetyl acetate;hydrochloride

acetyl acetate;hydrochloride (PubChem CID 87138027) has the molecular formula C4H7ClO3 and a molecular weight of 138.55 g/mol. Its IUPAC name is acetyl acetate;hydrochloride.

Molecular Properties

Compound Nameacetyl acetate;hydrochloride
PubChem CID87138027
Molecular FormulaC4H7ClO3
Molecular Weight138.55 g/mol
Exact Mass138.01
IUPAC Nameacetyl acetate;hydrochloride
SMILESCC(=O)OC(C)=O.Cl
InChIInChI=1S/C4H6O3.ClH/c1-3(5)7-4(2)6;/h1-2H3;1H
InChIKeyNOMPNCQDVUXULT-UHFFFAOYSA-N
XLogP0.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.55
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
acetyl acetate;carbanide;gold
CID 87857087
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl acetate;zinc;dihydrate
CID 174593639
aluminum;acetyl acetate;trichloride
CID 86584360
acetyl acetate;methoxymethane;propan-2-one
CID 158376836
dimagnesium;acetyl acetate;hydride;tetrahydrate
CID 174549676
acetyl acetate;bis(trifluoroborane)
CID 87483459
acetyl acetate;1,2-dichloroethane
CID 161071038
acetyl 2-deuterioacetate
CID 22812327
acetyl acetate;2-oxopropanoic acid;vanadium
CID 174449179

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;hydrochloride?
The IUPAC name of acetyl acetate;hydrochloride (CID 87138027) is acetyl acetate;hydrochloride.
What is the SMILES notation for acetyl acetate;hydrochloride?
The canonical SMILES for acetyl acetate;hydrochloride is CC(=O)OC(C)=O.Cl.
What is the InChIKey of acetyl acetate;hydrochloride?
The InChIKey is NOMPNCQDVUXULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.ClH/c1-3(5)7-4(2)6;/h1-2H3;1H.
What are the key properties of acetyl acetate;hydrochloride?
acetyl acetate;hydrochloride has a molecular weight of 138.55 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;hydrochloride is sourced from PubChem (CID 87138027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).