5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene

C12H24O3 — CID 102005464

IUPAC5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene
SMILESC=C(C)CCC(C)(OC)OOC(C)(C)C
InChIInChI=1S/C12H24O3/c1-10(2)8-9-12(6,13-7)15-14-11(3,4)5/h1,8-9H2,2-7H3
InChIKeyFHFODGZGRBNBRM-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.45
Rot. Bonds6

About 5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene

5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene (PubChem CID 102005464) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene.

Molecular Properties

Compound Name5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene
PubChem CID102005464
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene
SMILESC=C(C)CCC(C)(OC)OOC(C)(C)C
InChIInChI=1S/C12H24O3/c1-10(2)8-9-12(6,13-7)15-14-11(3,4)5/h1,8-9H2,2-7H3
InChIKeyFHFODGZGRBNBRM-UHFFFAOYSA-N
XLogP3.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze 5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene?
The IUPAC name of 5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene (CID 102005464) is 5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene.
What is the SMILES notation for 5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene?
The canonical SMILES for 5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene is C=C(C)CCC(C)(OC)OOC(C)(C)C.
What is the InChIKey of 5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene?
The InChIKey is FHFODGZGRBNBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-10(2)8-9-12(6,13-7)15-14-11(3,4)5/h1,8-9H2,2-7H3.
What are the key properties of 5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene?
5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene has a molecular weight of 216.32 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylperoxy-5-methoxy-2-methylhex-1-ene is sourced from PubChem (CID 102005464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).