2-methyloctanoyl 2-methyloctaneperoxoate

C18H34O4 — CID 71367675

IUPAC2-methyloctanoyl 2-methyloctaneperoxoate
SMILESCCCCCCC(C)C(=O)OOC(=O)C(C)CCCCCC
InChIInChI=1S/C18H34O4/c1-5-7-9-11-13-15(3)17(19)21-22-18(20)16(4)14-12-10-8-6-2/h15-16H,5-14H2,1-4H3
InChIKeySZFABAXZLWVKDV-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.20
Rot. Bonds12

About 2-methyloctanoyl 2-methyloctaneperoxoate

2-methyloctanoyl 2-methyloctaneperoxoate (PubChem CID 71367675) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-methyloctanoyl 2-methyloctaneperoxoate.

Molecular Properties

Compound Name2-methyloctanoyl 2-methyloctaneperoxoate
PubChem CID71367675
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2-methyloctanoyl 2-methyloctaneperoxoate
SMILESCCCCCCC(C)C(=O)OOC(=O)C(C)CCCCCC
InChIInChI=1S/C18H34O4/c1-5-7-9-11-13-15(3)17(19)21-22-18(20)16(4)14-12-10-8-6-2/h15-16H,5-14H2,1-4H3
InChIKeySZFABAXZLWVKDV-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

chloromethyl 2-methylhexadecaneperoxoate
CID 175547452
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
acetic acid;ethyl 2-methyldecanoate
CID 175237590
hex-1-ynyl 2-methyloctadecaneperoxoate
CID 174609308
nitroso 2-methyldecanoate
CID 174579613
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361

Frequently Asked Questions

What is the IUPAC name of 2-methyloctanoyl 2-methyloctaneperoxoate?
The IUPAC name of 2-methyloctanoyl 2-methyloctaneperoxoate (CID 71367675) is 2-methyloctanoyl 2-methyloctaneperoxoate.
What is the SMILES notation for 2-methyloctanoyl 2-methyloctaneperoxoate?
The canonical SMILES for 2-methyloctanoyl 2-methyloctaneperoxoate is CCCCCCC(C)C(=O)OOC(=O)C(C)CCCCCC.
What is the InChIKey of 2-methyloctanoyl 2-methyloctaneperoxoate?
The InChIKey is SZFABAXZLWVKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-5-7-9-11-13-15(3)17(19)21-22-18(20)16(4)14-12-10-8-6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of 2-methyloctanoyl 2-methyloctaneperoxoate?
2-methyloctanoyl 2-methyloctaneperoxoate has a molecular weight of 314.47 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctanoyl 2-methyloctaneperoxoate is sourced from PubChem (CID 71367675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).