2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate

C18H36O3 — CID 87560828

IUPAC2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate
SMILESCCC(C)(C)C(C)(C)OOC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C18H36O3/c1-9-17(5,6)18(7,8)21-20-15(19)13-11-10-12-14-16(2,3)4/h9-14H2,1-8H3
InChIKeyLTKRLZOWPZIKOF-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.67
Rot. Bonds9

About 2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate

2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate (PubChem CID 87560828) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate.

Molecular Properties

Compound Name2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate
PubChem CID87560828
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate
SMILESCCC(C)(C)C(C)(C)OOC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C18H36O3/c1-9-17(5,6)18(7,8)21-20-15(19)13-11-10-12-14-16(2,3)4/h9-14H2,1-8H3
InChIKeyLTKRLZOWPZIKOF-UHFFFAOYSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
CID 163894829
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
2-methylheptan-2-yl tridecaneperoxoate
CID 101276266
ditert-butyl dodecanediperoxoate
CID 56843822
amino 7,7-dimethyloctanoate
CID 156697995
CID 162111833
CID 162111833
phosphono 7,7-dimethyloctanoate
CID 87552057
methyl 6,6-dimethylheptanoate
CID 20777196
(2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate
CID 87844016
2-methylhexan-2-yl nonaneperoxoate
CID 101276253
hexan-3-yl 7,7-dimethyloctaneperoxoate
CID 150396608

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate?
The IUPAC name of 2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate (CID 87560828) is 2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate.
What is the SMILES notation for 2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate?
The canonical SMILES for 2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate is CCC(C)(C)C(C)(C)OOC(=O)CCCCCC(C)(C)C.
What is the InChIKey of 2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate?
The InChIKey is LTKRLZOWPZIKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-9-17(5,6)18(7,8)21-20-15(19)13-11-10-12-14-16(2,3)4/h9-14H2,1-8H3.
What are the key properties of 2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate?
2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate has a molecular weight of 300.48 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate is sourced from PubChem (CID 87560828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).