acetyl acetate;methoxymethane;propan-2-one

C9H18O5 — CID 158376836

IUPACacetyl acetate;methoxymethane;propan-2-one
SMILESCC(=O)OC(C)=O.CC(C)=O.COC
InChIInChI=1S/C4H6O3.C3H6O.C2H6O/c1-3(5)7-4(2)6;1-3(2)4;1-3-2/h1-2H3;1-2H3;1-2H3
InChIKeyGVHPBVMENMRTFY-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.95
Rot. Bonds

About acetyl acetate;methoxymethane;propan-2-one

acetyl acetate;methoxymethane;propan-2-one (PubChem CID 158376836) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is acetyl acetate;methoxymethane;propan-2-one.

Molecular Properties

Compound Nameacetyl acetate;methoxymethane;propan-2-one
PubChem CID158376836
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Nameacetyl acetate;methoxymethane;propan-2-one
SMILESCC(=O)OC(C)=O.CC(C)=O.COC
InChIInChI=1S/C4H6O3.C3H6O.C2H6O/c1-3(5)7-4(2)6;1-3(2)4;1-3-2/h1-2H3;1-2H3;1-2H3
InChIKeyGVHPBVMENMRTFY-UHFFFAOYSA-N
XLogP0.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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dicalcium;acetyl acetate;hydride
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acetyl acetate;zinc;dihydrate
CID 174593639
aluminum;acetyl acetate;trichloride
CID 86584360
dimagnesium;acetyl acetate;hydride;tetrahydrate
CID 174549676
acetyl acetate;bis(trifluoroborane)
CID 87483459
ethaneperoxoic acid;methoxymethane
CID 87834215
acetyl acetate;actinium;deuterio(fluoro)methane;methane;propan-2-one
CID 163710007
CID 175309743
CID 175309743

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;methoxymethane;propan-2-one?
The IUPAC name of acetyl acetate;methoxymethane;propan-2-one (CID 158376836) is acetyl acetate;methoxymethane;propan-2-one.
What is the SMILES notation for acetyl acetate;methoxymethane;propan-2-one?
The canonical SMILES for acetyl acetate;methoxymethane;propan-2-one is CC(=O)OC(C)=O.CC(C)=O.COC.
What is the InChIKey of acetyl acetate;methoxymethane;propan-2-one?
The InChIKey is GVHPBVMENMRTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C3H6O.C2H6O/c1-3(5)7-4(2)6;1-3(2)4;1-3-2/h1-2H3;1-2H3;1-2H3.
What are the key properties of acetyl acetate;methoxymethane;propan-2-one?
acetyl acetate;methoxymethane;propan-2-one has a molecular weight of 206.24 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;methoxymethane;propan-2-one is sourced from PubChem (CID 158376836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).