2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate

C14H24O4 — CID 54405224

IUPAC2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate
SMILESCC=CC=CC(=O)OOOC(C)(C)CC(C)(C)C
InChIInChI=1S/C14H24O4/c1-7-8-9-10-12(15)16-18-17-14(5,6)11-13(2,3)4/h7-10H,11H2,1-6H3
InChIKeyVQFMRCQUCFUIDX-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.74
Rot. Bonds6

About 2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate

2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate (PubChem CID 54405224) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate
PubChem CID54405224
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate
SMILESCC=CC=CC(=O)OOOC(C)(C)CC(C)(C)C
InChIInChI=1S/C14H24O4/c1-7-8-9-10-12(15)16-18-17-14(5,6)11-13(2,3)4/h7-10H,11H2,1-6H3
InChIKeyVQFMRCQUCFUIDX-UHFFFAOYSA-N
XLogP3.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,4,4-trimethylpentan-2-yloxy 2-[2-oxo-2-(2,4,4-trimethylpentan-2-yloxyperoxy)ethoxy]ethaneperoxoate
CID 161135597
potassium;sodium;[(2E,4E)-hexa-2,4-dienoyl] (2E,4E)-hexa-2,4-dieneperoxoate;hydride
CID 173044969
tert-butyl (2E,4E)-octa-2,4,6-trienoate
CID 131887303
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
2,4,4-trimethylpentan-2-yloxy hydrogen carbonate
CID 88797430
carboxy (2E,4E)-hexa-2,4-dienoate;cerium
CID 175593072
2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate
CID 141038339
chloromethyl (2E,4E)-hexa-2,4-dienoate
CID 88646612
[tert-butyl(dimethyl)silyl] (2E,4E)-hexa-2,4-dienoate
CID 5374163
2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
CID 101257475
2-[2-(2,4,4-trimethylpentan-2-yloxyperoxycarbonyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 54172897
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate?
The IUPAC name of 2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate (CID 54405224) is 2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate is CC=CC=CC(=O)OOOC(C)(C)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate?
The InChIKey is VQFMRCQUCFUIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-7-8-9-10-12(15)16-18-17-14(5,6)11-13(2,3)4/h7-10H,11H2,1-6H3.
What are the key properties of 2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate?
2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate has a molecular weight of 256.34 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate is sourced from PubChem (CID 54405224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).