tert-butyl 2,2-dihydroperoxyoctanoate

C12H24O6 — CID 175456717

IUPACtert-butyl 2,2-dihydroperoxyoctanoate
SMILESCCCCCCC(OO)(OO)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O6/c1-5-6-7-8-9-12(17-14,18-15)10(13)16-11(2,3)4/h14-15H,5-9H2,1-4H3
InChIKeyLKLOCBOTHFUBSA-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.97
Rot. Bonds8

About tert-butyl 2,2-dihydroperoxyoctanoate

tert-butyl 2,2-dihydroperoxyoctanoate (PubChem CID 175456717) has the molecular formula C12H24O6 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl 2,2-dihydroperoxyoctanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dihydroperoxyoctanoate
PubChem CID175456717
Molecular FormulaC12H24O6
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Nametert-butyl 2,2-dihydroperoxyoctanoate
SMILESCCCCCCC(OO)(OO)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O6/c1-5-6-7-8-9-12(17-14,18-15)10(13)16-11(2,3)4/h14-15H,5-9H2,1-4H3
InChIKeyLKLOCBOTHFUBSA-UHFFFAOYSA-N
XLogP2.97
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291
tert-butyl 2,2-diaminooctanoate
CID 88654355
tert-butyl 2,2-diaminoheptanoate;hydrochloride
CID 87385440
ditert-butyl 2-heptyl-2-hydrazinylpropanedioate
CID 23302094
2-hydroperoxy-2-methylpropane;nonane
CID 19855271
tert-butyl hydrogen carbonate;octane
CID 174792423
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
2-hydroperoxy-2-methyltridecane
CID 140639786
2-hydroperoxy-2-methylnonane
CID 15188455
tert-butyl octacosanoate
CID 174872722
ditert-butyl 2,2-dipropylpropanedioate
CID 174748782
tert-butyl decanoate;hydrobromide
CID 172791977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dihydroperoxyoctanoate?
The IUPAC name of tert-butyl 2,2-dihydroperoxyoctanoate (CID 175456717) is tert-butyl 2,2-dihydroperoxyoctanoate.
What is the SMILES notation for tert-butyl 2,2-dihydroperoxyoctanoate?
The canonical SMILES for tert-butyl 2,2-dihydroperoxyoctanoate is CCCCCCC(OO)(OO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dihydroperoxyoctanoate?
The InChIKey is LKLOCBOTHFUBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O6/c1-5-6-7-8-9-12(17-14,18-15)10(13)16-11(2,3)4/h14-15H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2,2-dihydroperoxyoctanoate?
tert-butyl 2,2-dihydroperoxyoctanoate has a molecular weight of 264.32 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dihydroperoxyoctanoate is sourced from PubChem (CID 175456717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).