2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid

C20H40O6 — CID 175724592

IUPAC2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid
SMILESCCCCC(CC)(OOC(C)(C)C)C(=O)O.CCCCC(CC)C(=O)O
InChIInChI=1S/C12H24O4.C8H16O2/c1-6-8-9-12(7-2,10(13)14)16-15-11(3,4)5;1-3-5-6-7(4-2)8(9)10/h6-9H2,1-5H3,(H,13,14);7H,3-6H2,1-2H3,(H,9,10)
InChIKeyQACVNCHQODBTOE-UHFFFAOYSA-N
MW376.53 g/mol
LogP5.44
Rot. Bonds12

About 2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid

2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid (PubChem CID 175724592) has the molecular formula C20H40O6 and a molecular weight of 376.53 g/mol. Its IUPAC name is 2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid.

Molecular Properties

Compound Name2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid
PubChem CID175724592
Molecular FormulaC20H40O6
Molecular Weight376.53 g/mol
Exact Mass376.28
IUPAC Name2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid
SMILESCCCCC(CC)(OOC(C)(C)C)C(=O)O.CCCCC(CC)C(=O)O
InChIInChI=1S/C12H24O4.C8H16O2/c1-6-8-9-12(7-2,10(13)14)16-15-11(3,4)5;1-3-5-6-7(4-2)8(9)10/h6-9H2,1-5H3,(H,13,14);7H,3-6H2,1-2H3,(H,9,10)
InChIKeyQACVNCHQODBTOE-UHFFFAOYSA-N
XLogP5.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid?
The IUPAC name of 2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid (CID 175724592) is 2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid.
What is the SMILES notation for 2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid?
The canonical SMILES for 2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid is CCCCC(CC)(OOC(C)(C)C)C(=O)O.CCCCC(CC)C(=O)O.
What is the InChIKey of 2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid?
The InChIKey is QACVNCHQODBTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4.C8H16O2/c1-6-8-9-12(7-2,10(13)14)16-15-11(3,4)5;1-3-5-6-7(4-2)8(9)10/h6-9H2,1-5H3,(H,13,14);7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid?
2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid has a molecular weight of 376.53 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid is sourced from PubChem (CID 175724592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).