8-tert-butylperoxyoctyl octanoate

C20H40O4 — CID 151668949

IUPAC8-tert-butylperoxyoctyl octanoate
SMILESCCCCCCCC(=O)OCCCCCCCCOOC(C)(C)C
InChIInChI=1S/C20H40O4/c1-5-6-7-10-13-16-19(21)22-17-14-11-8-9-12-15-18-23-24-20(2,3)4/h5-18H2,1-4H3
InChIKeyQYCWLKLFYIJKJN-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.98
Rot. Bonds16

About 8-tert-butylperoxyoctyl octanoate

8-tert-butylperoxyoctyl octanoate (PubChem CID 151668949) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 8-tert-butylperoxyoctyl octanoate.

Molecular Properties

Compound Name8-tert-butylperoxyoctyl octanoate
PubChem CID151668949
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name8-tert-butylperoxyoctyl octanoate
SMILESCCCCCCCC(=O)OCCCCCCCCOOC(C)(C)C
InChIInChI=1S/C20H40O4/c1-5-6-7-10-13-16-19(21)22-17-14-11-8-9-12-15-18-23-24-20(2,3)4/h5-18H2,1-4H3
InChIKeyQYCWLKLFYIJKJN-UHFFFAOYSA-N
XLogP5.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.98
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'}

Analyze 8-tert-butylperoxyoctyl octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of 8-tert-butylperoxyoctyl octanoate?
The IUPAC name of 8-tert-butylperoxyoctyl octanoate (CID 151668949) is 8-tert-butylperoxyoctyl octanoate.
What is the SMILES notation for 8-tert-butylperoxyoctyl octanoate?
The canonical SMILES for 8-tert-butylperoxyoctyl octanoate is CCCCCCCC(=O)OCCCCCCCCOOC(C)(C)C.
What is the InChIKey of 8-tert-butylperoxyoctyl octanoate?
The InChIKey is QYCWLKLFYIJKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4/c1-5-6-7-10-13-16-19(21)22-17-14-11-8-9-12-15-18-23-24-20(2,3)4/h5-18H2,1-4H3.
What are the key properties of 8-tert-butylperoxyoctyl octanoate?
8-tert-butylperoxyoctyl octanoate has a molecular weight of 344.54 g/mol, XLogP of 5.98, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butylperoxyoctyl octanoate is sourced from PubChem (CID 151668949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).