acetic acid;ethyl 2-tert-butylperoxyacetate

C10H20O6 — CID 175062374

IUPACacetic acid;ethyl 2-tert-butylperoxyacetate
SMILESCC(=O)O.CCOC(=O)COOC(C)(C)C
InChIInChI=1S/C8H16O4.C2H4O2/c1-5-10-7(9)6-11-12-8(2,3)4;1-2(3)4/h5-6H2,1-4H3;1H3,(H,3,4)
InChIKeyAUEBKBAWLHAVCV-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.39
Rot. Bonds4

About acetic acid;ethyl 2-tert-butylperoxyacetate

acetic acid;ethyl 2-tert-butylperoxyacetate (PubChem CID 175062374) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is acetic acid;ethyl 2-tert-butylperoxyacetate.

Molecular Properties

Compound Nameacetic acid;ethyl 2-tert-butylperoxyacetate
PubChem CID175062374
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Nameacetic acid;ethyl 2-tert-butylperoxyacetate
SMILESCC(=O)O.CCOC(=O)COOC(C)(C)C
InChIInChI=1S/C8H16O4.C2H4O2/c1-5-10-7(9)6-11-12-8(2,3)4;1-2(3)4/h5-6H2,1-4H3;1H3,(H,3,4)
InChIKeyAUEBKBAWLHAVCV-UHFFFAOYSA-N
XLogP1.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(2-tert-butylperoxyacetyl)oxyacetate
CID 139914905
ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate
CID 10013558
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]acetate
CID 125471896
3-(2-ethoxy-2-oxoethyl)peroxy-3-oxopropanoic acid
CID 87583890
acetic acid;ethyl 2-aminoacetate;hydrochloride
CID 172784195
ethyl 5-[(2-methylpropan-2-yl)oxy]-4-oxopentanoate
CID 103484901
2-(2-ethoxy-2-oxoethoxy)acetic acid
CID 11305696
acetic acid;ethyl 4-oxopentanoate
CID 173361245
acetic acid;ethyl 3-hydroxypropanoate
CID 18372917
3-tert-butylperoxy-2-oxopropanoate
CID 19431105
benzene;ethyl 2-ethoxyacetate
CID 174867683
(2-ethoxy-2-oxoethyl) propanoate
CID 13301802

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2-tert-butylperoxyacetate?
The IUPAC name of acetic acid;ethyl 2-tert-butylperoxyacetate (CID 175062374) is acetic acid;ethyl 2-tert-butylperoxyacetate.
What is the SMILES notation for acetic acid;ethyl 2-tert-butylperoxyacetate?
The canonical SMILES for acetic acid;ethyl 2-tert-butylperoxyacetate is CC(=O)O.CCOC(=O)COOC(C)(C)C.
What is the InChIKey of acetic acid;ethyl 2-tert-butylperoxyacetate?
The InChIKey is AUEBKBAWLHAVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4.C2H4O2/c1-5-10-7(9)6-11-12-8(2,3)4;1-2(3)4/h5-6H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 2-tert-butylperoxyacetate?
acetic acid;ethyl 2-tert-butylperoxyacetate has a molecular weight of 236.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2-tert-butylperoxyacetate is sourced from PubChem (CID 175062374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).