2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid

C16H32O4 — CID 175089366

IUPAC2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid
SMILESCCCCC(CC)COOC(C)C(CCCC)C(=O)O
InChIInChI=1S/C16H32O4/c1-5-8-10-14(7-3)12-19-20-13(4)15(16(17)18)11-9-6-2/h13-15H,5-12H2,1-4H3,(H,17,18)
InChIKeyASBOPOFAPDFIMZ-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.43
Rot. Bonds13

About 2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid

2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid (PubChem CID 175089366) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid.

Molecular Properties

Compound Name2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid
PubChem CID175089366
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid
SMILESCCCCC(CC)COOC(C)C(CCCC)C(=O)O
InChIInChI=1S/C16H32O4/c1-5-8-10-14(7-3)12-19-20-13(4)15(16(17)18)11-9-6-2/h13-15H,5-12H2,1-4H3,(H,17,18)
InChIKeyASBOPOFAPDFIMZ-UHFFFAOYSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
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

(2S)-2-(2-ethylhexoxy)propanoic acid
CID 104875836
bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
CID 174379477
2-(2-ethylhexoxy)acetic acid
CID 11651287
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid
CID 21258716
2-butyl-3-methylbutanedioic acid;gold
CID 174979510
2-ethylhexyl 2-(aminomethyl)-3-methylbutanoate
CID 65220547
1-(2-ethylhexoxy)-3-methylbutan-2-one
CID 79396410
acetic acid;2-ethylhexyl acetate
CID 159619780
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-(1-ethoxycarbonyloxyethyl)hexanoic acid
CID 122517241
2-ethyl-2-(2-ethylhexoxy)butanoic acid
CID 114994393

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid?
The IUPAC name of 2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid (CID 175089366) is 2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid.
What is the SMILES notation for 2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid?
The canonical SMILES for 2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid is CCCCC(CC)COOC(C)C(CCCC)C(=O)O.
What is the InChIKey of 2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid?
The InChIKey is ASBOPOFAPDFIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-5-8-10-14(7-3)12-19-20-13(4)15(16(17)18)11-9-6-2/h13-15H,5-12H2,1-4H3,(H,17,18).
What are the key properties of 2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid?
2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid has a molecular weight of 288.43 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid is sourced from PubChem (CID 175089366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).