2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid

C16H32O4 — CID 150805763

IUPAC2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid
SMILESCCCCC(CC)(OOCC(C)CCC(C)C)C(=O)O
InChIInChI=1S/C16H32O4/c1-6-8-11-16(7-2,15(17)18)20-19-12-14(5)10-9-13(3)4/h13-14H,6-12H2,1-5H3,(H,17,18)
InChIKeyKGVFJFXIBWDYRJ-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.43
Rot. Bonds12

About 2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid

2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid (PubChem CID 150805763) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid
PubChem CID150805763
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid
SMILESCCCCC(CC)(OOCC(C)CCC(C)C)C(=O)O
InChIInChI=1S/C16H32O4/c1-6-8-11-16(7-2,15(17)18)20-19-12-14(5)10-9-13(3)4/h13-14H,6-12H2,1-5H3,(H,17,18)
InChIKeyKGVFJFXIBWDYRJ-UHFFFAOYSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-methylperoxyhexanoic acid
CID 175904279
2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
CID 87764068
2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid
CID 175724592
2-butyl-2-ethyl-5-methylhexanoic acid
CID 63402909
2-butyl-2-ethyl-4-methyldecanoic acid
CID 170305038
2-ethyl-2-methoxyoctadecanoic acid
CID 174934080
2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate
CID 87694854
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
6-butyl-2,10-dimethyl-6-(4-methylpentyl)undecane
CID 157290295
6,6-dibutyl-2-methyldecane
CID 150480915
2,7-dimethyloctyl butanoate
CID 3024201
2-butyl-2-(2-methyloctyl)tetradecanoic acid
CID 170305090

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid?
The IUPAC name of 2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid (CID 150805763) is 2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid.
What is the SMILES notation for 2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid?
The canonical SMILES for 2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid is CCCCC(CC)(OOCC(C)CCC(C)C)C(=O)O.
What is the InChIKey of 2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid?
The InChIKey is KGVFJFXIBWDYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-6-8-11-16(7-2,15(17)18)20-19-12-14(5)10-9-13(3)4/h13-14H,6-12H2,1-5H3,(H,17,18).
What are the key properties of 2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid?
2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid has a molecular weight of 288.43 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid is sourced from PubChem (CID 150805763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).