2-tert-butylperoxy-2-ethoxyhexanoate

C12H23O5- — CID 19841507

IUPAC2-tert-butylperoxy-2-ethoxyhexanoate
SMILESCCCCC(OCC)(OOC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C12H24O5/c1-6-8-9-12(10(13)14,15-7-2)17-16-11(3,4)5/h6-9H2,1-5H3,(H,13,14)/p-1
InChIKeyLVMSAKLZKYFPLT-UHFFFAOYSA-M
MW247.31 g/mol
LogP1.41
Rot. Bonds8

About 2-tert-butylperoxy-2-ethoxyhexanoate

2-tert-butylperoxy-2-ethoxyhexanoate (PubChem CID 19841507) has the molecular formula C12H23O5- and a molecular weight of 247.31 g/mol. Its IUPAC name is 2-tert-butylperoxy-2-ethoxyhexanoate.

Molecular Properties

Compound Name2-tert-butylperoxy-2-ethoxyhexanoate
PubChem CID19841507
Molecular FormulaC12H23O5-
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Name2-tert-butylperoxy-2-ethoxyhexanoate
SMILESCCCCC(OCC)(OOC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C12H24O5/c1-6-8-9-12(10(13)14,15-7-2)17-16-11(3,4)5/h6-9H2,1-5H3,(H,13,14)/p-1
InChIKeyLVMSAKLZKYFPLT-UHFFFAOYSA-M
XLogP1.41
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(2R)-2-ethyl-2-methylhexanoate
CID 86308625
silver 2-methyl-2-propylhexanoate
CID 175204967
azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate
CID 141094810
4,4-bis(tert-butylperoxy)octane
CID 139956822
2,2-dichlorohexanoate
CID 7157015
calcium bis(2,2-diethylhexanoate)
CID 88636538
2-tert-butylperoxy-2-methylpropane;decanoic acid
CID 159975474
2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate
CID 18008180
3-ethoxy-3-methyloctan-4-one
CID 116747000
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
bis(2,2-diethylhexanoate);nickel(2+)
CID 175572173
tert-butyl ethaneperoxoate;hexane
CID 175444597

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2-ethoxyhexanoate?
The IUPAC name of 2-tert-butylperoxy-2-ethoxyhexanoate (CID 19841507) is 2-tert-butylperoxy-2-ethoxyhexanoate.
What is the SMILES notation for 2-tert-butylperoxy-2-ethoxyhexanoate?
The canonical SMILES for 2-tert-butylperoxy-2-ethoxyhexanoate is CCCCC(OCC)(OOC(C)(C)C)C(=O)[O-].
What is the InChIKey of 2-tert-butylperoxy-2-ethoxyhexanoate?
The InChIKey is LVMSAKLZKYFPLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O5/c1-6-8-9-12(10(13)14,15-7-2)17-16-11(3,4)5/h6-9H2,1-5H3,(H,13,14)/p-1.
What are the key properties of 2-tert-butylperoxy-2-ethoxyhexanoate?
2-tert-butylperoxy-2-ethoxyhexanoate has a molecular weight of 247.31 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2-ethoxyhexanoate is sourced from PubChem (CID 19841507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).