2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane

C18H38O6 — CID 54454079

IUPAC2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane
SMILESCC(C)CC(C)(C)C(C)(OO)OOC(C)(OO)C(C)(C)CC(C)C
InChIInChI=1S/C18H38O6/c1-13(2)11-15(5,6)17(9,21-19)23-24-18(10,22-20)16(7,8)12-14(3)4/h13-14,19-20H,11-12H2,1-10H3
InChIKeyWWYHLJCPWYNTNU-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.49
Rot. Bonds11

About 2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane

2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane (PubChem CID 54454079) has the molecular formula C18H38O6 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane.

Molecular Properties

Compound Name2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane
PubChem CID54454079
Molecular FormulaC18H38O6
Molecular Weight350.50 g/mol
Exact Mass350.27
IUPAC Name2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane
SMILESCC(C)CC(C)(C)C(C)(OO)OOC(C)(OO)C(C)(C)CC(C)C
InChIInChI=1S/C18H38O6/c1-13(2)11-15(5,6)17(9,21-19)23-24-18(10,22-20)16(7,8)12-14(3)4/h13-14,19-20H,11-12H2,1-10H3
InChIKeyWWYHLJCPWYNTNU-UHFFFAOYSA-N
XLogP5.49
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane with MolForge

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Related Compounds

2-hydroperoxy-4-methylpentan-2-ol
CID 71403979
tert-butyl-(2-hydroperoxy-4-methylpentan-2-yl)diazene
CID 23466440
2,2-difluoro-3,3,5-trimethylhexane
CID 157101108
5,5,7-trimethyloctan-3-yl nitrate
CID 58209365
N,2-dimethyl-N-(2,3,3,5-tetramethylhexan-2-yl)propanamide
CID 129066242
2-hydroperoxy-2-methylpropane;2-methylpropane
CID 19861551
2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane
CID 143646942
methoxysilyl 2,2,4-trimethylpentanoate
CID 174849362
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
2,4,4,5,5,6,7,7,8,8,10-undecamethylundecan-2-ol
CID 91161387
2-methoxy-2,4-dimethylpentane-1,1-diol
CID 142039532
2,4-dimethylpentan-2-yloxy(propan-2-yl)phosphinous acid
CID 178061961

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane?
The IUPAC name of 2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane (CID 54454079) is 2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane.
What is the SMILES notation for 2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane?
The canonical SMILES for 2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane is CC(C)CC(C)(C)C(C)(OO)OOC(C)(OO)C(C)(C)CC(C)C.
What is the InChIKey of 2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane?
The InChIKey is WWYHLJCPWYNTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O6/c1-13(2)11-15(5,6)17(9,21-19)23-24-18(10,22-20)16(7,8)12-14(3)4/h13-14,19-20H,11-12H2,1-10H3.
What are the key properties of 2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane?
2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane has a molecular weight of 350.50 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane is sourced from PubChem (CID 54454079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).