2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid

C16H32O4 — CID 21258716

IUPAC2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid
SMILESCCCCC(C(=O)O)C(C)OOC(C)(C)C(C)(C)CC
InChIInChI=1S/C16H32O4/c1-8-10-11-13(14(17)18)12(3)19-20-16(6,7)15(4,5)9-2/h12-13H,8-11H2,1-7H3,(H,17,18)
InChIKeyYBVXXBWOJUVNAO-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.43
Rot. Bonds10

About 2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid

2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid (PubChem CID 21258716) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid.

Molecular Properties

Compound Name2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid
PubChem CID21258716
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid
SMILESCCCCC(C(=O)O)C(C)OOC(C)(C)C(C)(C)CC
InChIInChI=1S/C16H32O4/c1-8-10-11-13(14(17)18)12(3)19-20-16(6,7)15(4,5)9-2/h12-13H,8-11H2,1-7H3,(H,17,18)
InChIKeyYBVXXBWOJUVNAO-UHFFFAOYSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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-[1-(2-cyclohexylpropan-2-ylperoxy)ethyl]hexanoic acid
CID 87921322
2-[1-(2-ethylhexylperoxy)ethyl]hexanoic acid
CID 175089366
2-butyl-3-methylbutanedioic acid;gold
CID 174979510
3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
CID 155024546
2-(1-ethoxycarbonyloxyethyl)hexanoic acid
CID 122517241
2-(2-methylbutan-2-ylperoxy)hexanoic acid
CID 22590317
3-(1-tert-butylperoxyethyl)heptanoic acid
CID 175380772
2-methyl-3-octadecylbutanedioic acid
CID 21183584
2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
CID 87764068
2-(1-nitroethyl)hexanoic acid
CID 88804455
2-butan-2-ylpentadecanoic acid
CID 87442316
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid?
The IUPAC name of 2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid (CID 21258716) is 2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid.
What is the SMILES notation for 2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid?
The canonical SMILES for 2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid is CCCCC(C(=O)O)C(C)OOC(C)(C)C(C)(C)CC.
What is the InChIKey of 2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid?
The InChIKey is YBVXXBWOJUVNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-8-10-11-13(14(17)18)12(3)19-20-16(6,7)15(4,5)9-2/h12-13H,8-11H2,1-7H3,(H,17,18).
What are the key properties of 2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid?
2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid has a molecular weight of 288.43 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid is sourced from PubChem (CID 21258716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).