2-hydroperoxyethyl 2-tert-butylhexanoate

C12H24O4 — CID 175037363

IUPAC2-hydroperoxyethyl 2-tert-butylhexanoate
SMILESCCCCC(C(=O)OCCOO)C(C)(C)C
InChIInChI=1S/C12H24O4/c1-5-6-7-10(12(2,3)4)11(13)15-8-9-16-14/h10,14H,5-9H2,1-4H3
InChIKeyNQEWHCNENOTDMB-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.87
Rot. Bonds7

About 2-hydroperoxyethyl 2-tert-butylhexanoate

2-hydroperoxyethyl 2-tert-butylhexanoate (PubChem CID 175037363) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-hydroperoxyethyl 2-tert-butylhexanoate.

Molecular Properties

Compound Name2-hydroperoxyethyl 2-tert-butylhexanoate
PubChem CID175037363
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name2-hydroperoxyethyl 2-tert-butylhexanoate
SMILESCCCCC(C(=O)OCCOO)C(C)(C)C
InChIInChI=1S/C12H24O4/c1-5-6-7-10(12(2,3)4)11(13)15-8-9-16-14/h10,14H,5-9H2,1-4H3
InChIKeyNQEWHCNENOTDMB-UHFFFAOYSA-N
XLogP2.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 2-tert-butylhexadecanoate
CID 174632732
phenyl 2-tert-butylhexanoate
CID 67352246
butyl 2-butylhexanoate;stannane
CID 172996715
butyl 3,3-dimethyl-2-propylpentanoate
CID 174689117
2,2-dimethylheptan-3-yl carbamate
CID 175434709
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
butyl 2-(trifluoromethyl)octanoate
CID 87943129
propyl 2-(trifluoromethyl)nonanoate
CID 87943473
tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate
CID 174781934
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
tetradecyl 2-butylhexanoate
CID 91318887

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxyethyl 2-tert-butylhexanoate?
The IUPAC name of 2-hydroperoxyethyl 2-tert-butylhexanoate (CID 175037363) is 2-hydroperoxyethyl 2-tert-butylhexanoate.
What is the SMILES notation for 2-hydroperoxyethyl 2-tert-butylhexanoate?
The canonical SMILES for 2-hydroperoxyethyl 2-tert-butylhexanoate is CCCCC(C(=O)OCCOO)C(C)(C)C.
What is the InChIKey of 2-hydroperoxyethyl 2-tert-butylhexanoate?
The InChIKey is NQEWHCNENOTDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-5-6-7-10(12(2,3)4)11(13)15-8-9-16-14/h10,14H,5-9H2,1-4H3.
What are the key properties of 2-hydroperoxyethyl 2-tert-butylhexanoate?
2-hydroperoxyethyl 2-tert-butylhexanoate has a molecular weight of 232.32 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxyethyl 2-tert-butylhexanoate is sourced from PubChem (CID 175037363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).