4-methylpentyl 2,2-diethylhexaneperoxoate

C16H32O3 — CID 154122493

IUPAC4-methylpentyl 2,2-diethylhexaneperoxoate
SMILESCCCCC(CC)(CC)C(=O)OOCCCC(C)C
InChIInChI=1S/C16H32O3/c1-6-9-12-16(7-2,8-3)15(17)19-18-13-10-11-14(4)5/h14H,6-13H2,1-5H3
InChIKeyXHTYSJNGXYLSLX-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.89
Rot. Bonds11

About 4-methylpentyl 2,2-diethylhexaneperoxoate

4-methylpentyl 2,2-diethylhexaneperoxoate (PubChem CID 154122493) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is 4-methylpentyl 2,2-diethylhexaneperoxoate.

Molecular Properties

Compound Name4-methylpentyl 2,2-diethylhexaneperoxoate
PubChem CID154122493
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name4-methylpentyl 2,2-diethylhexaneperoxoate
SMILESCCCCC(CC)(CC)C(=O)OOCCCC(C)C
InChIInChI=1S/C16H32O3/c1-6-9-12-16(7-2,8-3)15(17)19-18-13-10-11-14(4)5/h14H,6-13H2,1-5H3
InChIKeyXHTYSJNGXYLSLX-UHFFFAOYSA-N
XLogP4.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.89
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

2-butyl-2-ethyl-5-methylhexanoic acid
CID 63402909
1-hydroxypropan-2-yl 2,2-diethylhexanoate
CID 22269603
2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate
CID 54330811
2,2-diethyl-8-methylnonanoic acid
CID 162011616
6,6-dibutyl-2-methyldecane
CID 150480915
6-butyl-2,10-dimethyl-6-(4-methylpentyl)undecane
CID 157290295
2-butyl-2-ethyl-4-methyldecanoic acid
CID 170305038
2-hydroxyethyl 2,2-diethyloctanoate
CID 164897952
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;nickel
CID 174321081
2,2-diethylhexanoic acid;indigane
CID 175172164
CID 87969329
CID 87969329

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2,2-diethylhexaneperoxoate?
The IUPAC name of 4-methylpentyl 2,2-diethylhexaneperoxoate (CID 154122493) is 4-methylpentyl 2,2-diethylhexaneperoxoate.
What is the SMILES notation for 4-methylpentyl 2,2-diethylhexaneperoxoate?
The canonical SMILES for 4-methylpentyl 2,2-diethylhexaneperoxoate is CCCCC(CC)(CC)C(=O)OOCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2,2-diethylhexaneperoxoate?
The InChIKey is XHTYSJNGXYLSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-6-9-12-16(7-2,8-3)15(17)19-18-13-10-11-14(4)5/h14H,6-13H2,1-5H3.
What are the key properties of 4-methylpentyl 2,2-diethylhexaneperoxoate?
4-methylpentyl 2,2-diethylhexaneperoxoate has a molecular weight of 272.43 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2,2-diethylhexaneperoxoate is sourced from PubChem (CID 154122493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).