2-methylhexan-2-yl nonaneperoxoate

C16H32O3 — CID 101276253

IUPAC2-methylhexan-2-yl nonaneperoxoate
SMILESCCCCCCCCC(=O)OOC(C)(C)CCCC
InChIInChI=1S/C16H32O3/c1-5-7-9-10-11-12-13-15(17)18-19-16(3,4)14-8-6-2/h5-14H2,1-4H3
InChIKeyGCXALOQDOGMQFZ-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.18
Rot. Bonds12

About 2-methylhexan-2-yl nonaneperoxoate

2-methylhexan-2-yl nonaneperoxoate (PubChem CID 101276253) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is 2-methylhexan-2-yl nonaneperoxoate.

Molecular Properties

Compound Name2-methylhexan-2-yl nonaneperoxoate
PubChem CID101276253
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name2-methylhexan-2-yl nonaneperoxoate
SMILESCCCCCCCCC(=O)OOC(C)(C)CCCC
InChIInChI=1S/C16H32O3/c1-5-7-9-10-11-12-13-15(17)18-19-16(3,4)14-8-6-2/h5-14H2,1-4H3
InChIKeyGCXALOQDOGMQFZ-UHFFFAOYSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.18
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-methylheptan-2-yl tridecaneperoxoate
CID 101276266
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
2-methylhexan-2-yloxy hydrogen carbonate
CID 87195122
2-phenylpropan-2-yl dodecaneperoxoate
CID 139990274
ditert-butyl dodecanediperoxoate
CID 56843822
butanoyl octaneperoxoate
CID 155389347
undecanoyloxy undecaneperoxoate
CID 88844001
propanoyl dodecaneperoxoate
CID 88596729
methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of 2-methylhexan-2-yl nonaneperoxoate?
The IUPAC name of 2-methylhexan-2-yl nonaneperoxoate (CID 101276253) is 2-methylhexan-2-yl nonaneperoxoate.
What is the SMILES notation for 2-methylhexan-2-yl nonaneperoxoate?
The canonical SMILES for 2-methylhexan-2-yl nonaneperoxoate is CCCCCCCCC(=O)OOC(C)(C)CCCC.
What is the InChIKey of 2-methylhexan-2-yl nonaneperoxoate?
The InChIKey is GCXALOQDOGMQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-5-7-9-10-11-12-13-15(17)18-19-16(3,4)14-8-6-2/h5-14H2,1-4H3.
What are the key properties of 2-methylhexan-2-yl nonaneperoxoate?
2-methylhexan-2-yl nonaneperoxoate has a molecular weight of 272.43 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexan-2-yl nonaneperoxoate is sourced from PubChem (CID 101276253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).