tert-butyl 2-acetyl-6-acetylperoxyhexanoate

C14H24O6 — CID 88808832

IUPACtert-butyl 2-acetyl-6-acetylperoxyhexanoate
SMILESCC(=O)OOCCCCC(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O6/c1-10(15)12(13(17)19-14(3,4)5)8-6-7-9-18-20-11(2)16/h12H,6-9H2,1-5H3
InChIKeyMZFQNKPLGZQHHQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.20
Rot. Bonds8

About tert-butyl 2-acetyl-6-acetylperoxyhexanoate

tert-butyl 2-acetyl-6-acetylperoxyhexanoate (PubChem CID 88808832) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is tert-butyl 2-acetyl-6-acetylperoxyhexanoate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-6-acetylperoxyhexanoate
PubChem CID88808832
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Nametert-butyl 2-acetyl-6-acetylperoxyhexanoate
SMILESCC(=O)OOCCCCC(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O6/c1-10(15)12(13(17)19-14(3,4)5)8-6-7-9-18-20-11(2)16/h12H,6-9H2,1-5H3
InChIKeyMZFQNKPLGZQHHQ-UHFFFAOYSA-N
XLogP2.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-acetyloct-7-enoate
CID 14641471
ditert-butyl 2-(6-oxoheptyl)propanedioate
CID 58794714
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane
CID 174607733
heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
CID 157481862
3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
CID 129387790
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid
CID 175843062
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 87496644
tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate
CID 158917526
acetyl 2-acetyldodecanoate
CID 18547339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-6-acetylperoxyhexanoate?
The IUPAC name of tert-butyl 2-acetyl-6-acetylperoxyhexanoate (CID 88808832) is tert-butyl 2-acetyl-6-acetylperoxyhexanoate.
What is the SMILES notation for tert-butyl 2-acetyl-6-acetylperoxyhexanoate?
The canonical SMILES for tert-butyl 2-acetyl-6-acetylperoxyhexanoate is CC(=O)OOCCCCC(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyl-6-acetylperoxyhexanoate?
The InChIKey is MZFQNKPLGZQHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-10(15)12(13(17)19-14(3,4)5)8-6-7-9-18-20-11(2)16/h12H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-acetyl-6-acetylperoxyhexanoate?
tert-butyl 2-acetyl-6-acetylperoxyhexanoate has a molecular weight of 288.34 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-6-acetylperoxyhexanoate is sourced from PubChem (CID 88808832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).