acetyloxymethyl acetate

C5H8O4 — CID 12345

IUPACacetyloxymethyl acetate
SMILESCC(=O)OCOC(C)=O
InChIInChI=1S/C5H8O4/c1-4(6)8-3-9-5(2)7/h3H2,1-2H3
InChIKeyBPGDAMSIGCZZLK-UHFFFAOYSA-N
MW132.12 g/mol
LogP0.07
Rot. Bonds2

About acetyloxymethyl acetate

acetyloxymethyl acetate (PubChem CID 12345) has the molecular formula C5H8O4 and a molecular weight of 132.12 g/mol. Its IUPAC name is acetyloxymethyl acetate.

Molecular Properties

Compound Nameacetyloxymethyl acetate
PubChem CID12345
Molecular FormulaC5H8O4
Molecular Weight132.12 g/mol
Exact Mass132.04
IUPAC Nameacetyloxymethyl acetate
SMILESCC(=O)OCOC(C)=O
InChIInChI=1S/C5H8O4/c1-4(6)8-3-9-5(2)7/h3H2,1-2H3
InChIKeyBPGDAMSIGCZZLK-UHFFFAOYSA-N
XLogP0.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Ethoxyethyl acetate
CID 97895
1,1-Ethanediol, 1,1-diacetate
CID 222536
Methanol, 1,1-diethoxy-, 1-acetate
CID 84166
Methanol, 1-methoxy-, 1-acetate
CID 78087
Methanol, 1,1'-oxybis-, 1,1'-diacetate
CID 77701
2-((Acetyloxy)methoxy)ethyl acetate
CID 100999
[(Chlorocarbonyl)oxy]methyl acetate
CID 14800978
Methanediol dipropanoate
CID 10313246
1-Methoxyethyl acetate
CID 537440
Propane-1,1-diol diacetate
CID 538741
Methoxymethyl propionate
CID 11228781
Formyloxymethyl acetate
CID 14816416

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl acetate?
The IUPAC name of acetyloxymethyl acetate (CID 12345) is acetyloxymethyl acetate.
What is the SMILES notation for acetyloxymethyl acetate?
The canonical SMILES for acetyloxymethyl acetate is CC(=O)OCOC(C)=O.
What is the InChIKey of acetyloxymethyl acetate?
The InChIKey is BPGDAMSIGCZZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c1-4(6)8-3-9-5(2)7/h3H2,1-2H3.
What are the key properties of acetyloxymethyl acetate?
acetyloxymethyl acetate has a molecular weight of 132.12 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl acetate is sourced from PubChem (CID 12345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).