4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate

C17H34O3 — CID 163894829

IUPAC4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
SMILESCC(C)(C)CCCCCC(=O)OOCCCC(C)(C)C
InChIInChI=1S/C17H34O3/c1-16(2,3)12-9-7-8-11-15(18)20-19-14-10-13-17(4,5)6/h7-14H2,1-6H3
InChIKeyQERVFRXJXYOIGD-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.28
Rot. Bonds9

About 4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate

4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate (PubChem CID 163894829) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is 4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate.

Molecular Properties

Compound Name4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
PubChem CID163894829
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Name4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
SMILESCC(C)(C)CCCCCC(=O)OOCCCC(C)(C)C
InChIInChI=1S/C17H34O3/c1-16(2,3)12-9-7-8-11-15(18)20-19-14-10-13-17(4,5)6/h7-14H2,1-6H3
InChIKeyQERVFRXJXYOIGD-UHFFFAOYSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.28
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

3-hydroxypentyl 7,7-dimethyloctaneperoxoate
CID 87631164
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
octadecyl octadecaneperoxoate
CID 139705570
amino 7,7-dimethyloctanoate
CID 156697995
CID 162111833
CID 162111833
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
methyl 6,6-dimethylheptanoate
CID 20777196
2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate
CID 139970694
2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate
CID 87560828
bromo 6,6-dimethylheptanoate
CID 174457902
[9,9-dimethyldecanoyloxy(dimethyl)stannyl] 9,9-dimethyldecanoate
CID 140559199
decyl 6,6-dimethylheptanoate
CID 141285002

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate?
The IUPAC name of 4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate (CID 163894829) is 4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate.
What is the SMILES notation for 4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate?
The canonical SMILES for 4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate is CC(C)(C)CCCCCC(=O)OOCCCC(C)(C)C.
What is the InChIKey of 4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate?
The InChIKey is QERVFRXJXYOIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3/c1-16(2,3)12-9-7-8-11-15(18)20-19-14-10-13-17(4,5)6/h7-14H2,1-6H3.
What are the key properties of 4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate?
4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate has a molecular weight of 286.46 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate is sourced from PubChem (CID 163894829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).