6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one

C17H30O4 — CID 11174032

IUPAC6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one
SMILESCCCCCCCC1OC(C)(OOC(C)(C)C)C=CC1=O
InChIInChI=1S/C17H30O4/c1-6-7-8-9-10-11-15-14(18)12-13-17(5,19-15)21-20-16(2,3)4/h12-13,15H,6-11H2,1-5H3
InChIKeyHIMFLMGPMIDCSF-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.33
Rot. Bonds8

About 6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one

6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one (PubChem CID 11174032) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one.

Molecular Properties

Compound Name6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one
PubChem CID11174032
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one
SMILESCCCCCCCC1OC(C)(OOC(C)(C)C)C=CC1=O
InChIInChI=1S/C17H30O4/c1-6-7-8-9-10-11-15-14(18)12-13-17(5,19-15)21-20-16(2,3)4/h12-13,15H,6-11H2,1-5H3
InChIKeyHIMFLMGPMIDCSF-UHFFFAOYSA-N
XLogP4.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one with MolForge

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

Launch Full Analysis

Related Compounds

(6R)-2-hydroxy-6-octyl-2H-pyran-5-one
CID 165416639
(6S)-6-decyl-2-hydroxy-2H-pyran-5-one
CID 14641217
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
6-tridecylcyclohexa-2,4-dien-1-one
CID 141201662
3-hexyl-2,3-dihydropyran-6-one
CID 134890393
2-hexyloxetan-3-one
CID 174264263
(2R,3S)-3-[tert-butyl(dimethyl)silyl]-2-undecyl-2,3-dihydropyran-6-one
CID 11337567
(2S)-2-heptyl-2,3-dihydropyran-4-one
CID 57164485
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(2R)-2-heptyl-3-(4-methylphenyl)-2H-furan-5-one
CID 101165716
6-undecyloxane-2,5-dione
CID 70399836
(2R)-3,4-difluoro-2-heptyl-2H-furan-5-one
CID 125489263

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one?
The IUPAC name of 6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one (CID 11174032) is 6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one.
What is the SMILES notation for 6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one?
The canonical SMILES for 6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one is CCCCCCCC1OC(C)(OOC(C)(C)C)C=CC1=O.
What is the InChIKey of 6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one?
The InChIKey is HIMFLMGPMIDCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-6-7-8-9-10-11-15-14(18)12-13-17(5,19-15)21-20-16(2,3)4/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one?
6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one has a molecular weight of 298.42 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylperoxy-2-heptyl-6-methylpyran-3-one is sourced from PubChem (CID 11174032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).