(2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate

C13H26O4 — CID 22590221

IUPAC(2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate
SMILESCC(CC(=O)OOOC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C13H26O4/c1-10(9-12(2,3)4)8-11(14)15-17-16-13(5,6)7/h10H,8-9H2,1-7H3
InChIKeyHCXVPNKIBYLBIT-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.65
Rot. Bonds5

About (2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate

(2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate (PubChem CID 22590221) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate
PubChem CID22590221
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate
SMILESCC(CC(=O)OOOC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C13H26O4/c1-10(9-12(2,3)4)8-11(14)15-17-16-13(5,6)7/h10H,8-9H2,1-7H3
InChIKeyHCXVPNKIBYLBIT-UHFFFAOYSA-N
XLogP3.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102
[2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate
CID 18966763
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
CID 93484834
2-methoxyethyl 3,5,5-trimethylhexanoate
CID 91693891
CID 5484103
CID 5484103
[3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate
CID 73426539
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
(3R)-3,5,5-trimethylhexanoyl chloride
CID 7171810
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 3,5,5-trimethylhexanoate
CID 89103547

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate?
The IUPAC name of (2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate (CID 22590221) is (2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate?
The canonical SMILES for (2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate is CC(CC(=O)OOOC(C)(C)C)CC(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate?
The InChIKey is HCXVPNKIBYLBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-10(9-12(2,3)4)8-11(14)15-17-16-13(5,6)7/h10H,8-9H2,1-7H3.
What are the key properties of (2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate?
(2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate has a molecular weight of 246.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate is sourced from PubChem (CID 22590221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).