(2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene

C18H34O2 — CID 174893281

IUPAC(2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene
SMILESCCCCC(CC)COOC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H34O2/c1-6-8-12-18(7-2)15-20-19-14-13-17(5)11-9-10-16(3)4/h10,13,18H,6-9,11-12,14-15H2,1-5H3/b17-13+
InChIKeyNYBUTGHTKKMYRS-GHRIWEEISA-N
MW282.47 g/mol
LogP5.84
Rot. Bonds12

About (2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene

(2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene (PubChem CID 174893281) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene.

Molecular Properties

Compound Name(2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene
PubChem CID174893281
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene
SMILESCCCCC(CC)COOC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H34O2/c1-6-8-12-18(7-2)15-20-19-14-13-17(5)11-9-10-16(3)4/h10,13,18H,6-9,11-12,14-15H2,1-5H3/b17-13+
InChIKeyNYBUTGHTKKMYRS-GHRIWEEISA-N
XLogP5.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethylocta-2,6-dienyl 2-ethylhexanoate
CID 71405750
(2E)-1-[1-[(2E)-3,7-dimethylocta-2,6-dienoxy]nonoxy]-3,7-dimethylocta-2,6-diene
CID 6437124
1-(3,7-dimethylocta-2,6-dienoxy)hexadecane
CID 72752481
(2E)-1-[(E)-hept-1-enoxy]-3,7-dimethylocta-2,6-diene
CID 21082896
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
[(2E)-3,7-dimethylocta-2,6-dienoxy]-dimethyl-octoxysilane
CID 91697248
2,6-dimethyltetradeca-2,6-diene
CID 57189781
(8E)-9,13-dimethyltetradeca-8,12-dien-6-ol
CID 15717608
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate
CID 146803287
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene?
The IUPAC name of (2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene (CID 174893281) is (2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene.
What is the SMILES notation for (2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene?
The canonical SMILES for (2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene is CCCCC(CC)COOC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene?
The InChIKey is NYBUTGHTKKMYRS-GHRIWEEISA-N. The full InChI is InChI=1S/C18H34O2/c1-6-8-12-18(7-2)15-20-19-14-13-17(5)11-9-10-16(3)4/h10,13,18H,6-9,11-12,14-15H2,1-5H3/b17-13+.
What are the key properties of (2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene?
(2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene has a molecular weight of 282.47 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(2-ethylhexylperoxy)-3,7-dimethylocta-2,6-diene is sourced from PubChem (CID 174893281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).