2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane

C13H26O2 — CID 19814592

IUPAC2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane
SMILESC=CC(C)(C)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C13H26O2/c1-9-12(5,6)14-15-13(7,8)10-11(2,3)4/h9H,1,10H2,2-8H3
InChIKeyBZGIJFWQTRFWSL-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.11
Rot. Bonds5

About 2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane

2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane (PubChem CID 19814592) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane
PubChem CID19814592
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane
SMILESC=CC(C)(C)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C13H26O2/c1-9-12(5,6)14-15-13(7,8)10-11(2,3)4/h9H,1,10H2,2-8H3
InChIKeyBZGIJFWQTRFWSL-UHFFFAOYSA-N
XLogP4.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane?
The IUPAC name of 2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane (CID 19814592) is 2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane.
What is the SMILES notation for 2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane?
The canonical SMILES for 2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane is C=CC(C)(C)OOC(C)(C)CC(C)(C)C.
What is the InChIKey of 2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane?
The InChIKey is BZGIJFWQTRFWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-9-12(5,6)14-15-13(7,8)10-11(2,3)4/h9H,1,10H2,2-8H3.
What are the key properties of 2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane?
2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane has a molecular weight of 214.35 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(2-methylbut-3-en-2-ylperoxy)pentane is sourced from PubChem (CID 19814592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).