2-tert-butylperoxy-8-ethyldodecanoic acid

C18H36O4 — CID 151967277

IUPAC2-tert-butylperoxy-8-ethyldodecanoic acid
SMILESCCCCC(CC)CCCCCC(OOC(C)(C)C)C(=O)O
InChIInChI=1S/C18H36O4/c1-6-8-12-15(7-2)13-10-9-11-14-16(17(19)20)21-22-18(3,4)5/h15-16H,6-14H2,1-5H3,(H,19,20)
InChIKeyTZXWJUVPOIVVIV-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.35
Rot. Bonds13

About 2-tert-butylperoxy-8-ethyldodecanoic acid

2-tert-butylperoxy-8-ethyldodecanoic acid (PubChem CID 151967277) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 2-tert-butylperoxy-8-ethyldodecanoic acid.

Molecular Properties

Compound Name2-tert-butylperoxy-8-ethyldodecanoic acid
PubChem CID151967277
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name2-tert-butylperoxy-8-ethyldodecanoic acid
SMILESCCCCC(CC)CCCCCC(OOC(C)(C)C)C(=O)O
InChIInChI=1S/C18H36O4/c1-6-8-12-15(7-2)13-10-9-11-14-16(17(19)20)21-22-18(3,4)5/h15-16H,6-14H2,1-5H3,(H,19,20)
InChIKeyTZXWJUVPOIVVIV-UHFFFAOYSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutan-2-ylperoxy)hexanoic acid
CID 22590317
2-(2-methylbutan-2-ylperoxy)heptanoic acid
CID 87434015
5-butyl-2-tert-butylperoxydodecaneperoxoic acid
CID 172761427
2,9-diethyltetradecanoic acid
CID 174910450
butanoic acid;2-tert-butylperoxybutanoic acid
CID 174997336
2-(6-ethylpentadecyl)propanedioic acid
CID 87568390
7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid
CID 18381158
4-ethyl-2-hexyloctanoic acid
CID 23205425
2-(9-ethyltetradecyl)butanedioic acid
CID 174907381
2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
2-methoxypentacosanoic acid
CID 10476799

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-8-ethyldodecanoic acid?
The IUPAC name of 2-tert-butylperoxy-8-ethyldodecanoic acid (CID 151967277) is 2-tert-butylperoxy-8-ethyldodecanoic acid.
What is the SMILES notation for 2-tert-butylperoxy-8-ethyldodecanoic acid?
The canonical SMILES for 2-tert-butylperoxy-8-ethyldodecanoic acid is CCCCC(CC)CCCCCC(OOC(C)(C)C)C(=O)O.
What is the InChIKey of 2-tert-butylperoxy-8-ethyldodecanoic acid?
The InChIKey is TZXWJUVPOIVVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-6-8-12-15(7-2)13-10-9-11-14-16(17(19)20)21-22-18(3,4)5/h15-16H,6-14H2,1-5H3,(H,19,20).
What are the key properties of 2-tert-butylperoxy-8-ethyldodecanoic acid?
2-tert-butylperoxy-8-ethyldodecanoic acid has a molecular weight of 316.48 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-8-ethyldodecanoic acid is sourced from PubChem (CID 151967277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).