octadecanoyloxy 2-ethenyloctadecaneperoxoate

C38H72O5 — CID 22103949

IUPACoctadecanoyloxy 2-ethenyloctadecaneperoxoate
SMILESC=CC(CCCCCCCCCCCCCCCC)C(=O)OOOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39)41-43-42-38(40)36(6-3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,36H,3-5,7-35H2,1-2H3
InChIKeyDJOVXBDTWKVLTG-UHFFFAOYSA-N
MW608.99 g/mol
LogP12.85
Rot. Bonds35

About octadecanoyloxy 2-ethenyloctadecaneperoxoate

octadecanoyloxy 2-ethenyloctadecaneperoxoate (PubChem CID 22103949) has the molecular formula C38H72O5 and a molecular weight of 608.99 g/mol. Its IUPAC name is octadecanoyloxy 2-ethenyloctadecaneperoxoate.

Molecular Properties

Compound Nameoctadecanoyloxy 2-ethenyloctadecaneperoxoate
PubChem CID22103949
Molecular FormulaC38H72O5
Molecular Weight608.99 g/mol
Exact Mass608.54
IUPAC Nameoctadecanoyloxy 2-ethenyloctadecaneperoxoate
SMILESC=CC(CCCCCCCCCCCCCCCC)C(=O)OOOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39)41-43-42-38(40)36(6-3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,36H,3-5,7-35H2,1-2H3
InChIKeyDJOVXBDTWKVLTG-UHFFFAOYSA-N
XLogP12.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.99
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octadecanoyloxy 2-ethenyloctadecaneperoxoate?
The IUPAC name of octadecanoyloxy 2-ethenyloctadecaneperoxoate (CID 22103949) is octadecanoyloxy 2-ethenyloctadecaneperoxoate.
What is the SMILES notation for octadecanoyloxy 2-ethenyloctadecaneperoxoate?
The canonical SMILES for octadecanoyloxy 2-ethenyloctadecaneperoxoate is C=CC(CCCCCCCCCCCCCCCC)C(=O)OOOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecanoyloxy 2-ethenyloctadecaneperoxoate?
The InChIKey is DJOVXBDTWKVLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39)41-43-42-38(40)36(6-3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,36H,3-5,7-35H2,1-2H3.
What are the key properties of octadecanoyloxy 2-ethenyloctadecaneperoxoate?
octadecanoyloxy 2-ethenyloctadecaneperoxoate has a molecular weight of 608.99 g/mol, XLogP of 12.85, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoyloxy 2-ethenyloctadecaneperoxoate is sourced from PubChem (CID 22103949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).