2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate

C18H34O4 — CID 21248465

IUPAC2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate
SMILESCC(C)CCC(C)(C)C(=O)OOC(=O)C(C)(C)CCC(C)C
InChIInChI=1S/C18H34O4/c1-13(2)9-11-17(5,6)15(19)21-22-16(20)18(7,8)12-10-14(3)4/h13-14H,9-12H2,1-8H3
InChIKeyDUZTZEMKNQRMDS-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.91
Rot. Bonds8

About 2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate

2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate (PubChem CID 21248465) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate.

Molecular Properties

Compound Name2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate
PubChem CID21248465
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate
SMILESCC(C)CCC(C)(C)C(=O)OOC(=O)C(C)(C)CCC(C)C
InChIInChI=1S/C18H34O4/c1-13(2)9-11-17(5,6)15(19)21-22-16(20)18(7,8)12-10-14(3)4/h13-14H,9-12H2,1-8H3
InChIKeyDUZTZEMKNQRMDS-UHFFFAOYSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate 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

3,3,6-trimethylheptan-2-one
CID 55274452
tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate
CID 66338731
3,3,7-trimethyloctan-2-one
CID 88712465
bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073673
2,5,8-trimethylnonan-5-ol
CID 58574498
dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate
CID 139692191
methyl 2,2-dimethylpentaneperoxoate
CID 150776047
2-hydroxy-2,5-dimethylhexanamide
CID 62224009
N-butyl-2,2,5-trimethylhexanamide
CID 145422242
2-ethoxy-2,5-dimethylhexanoic acid
CID 78969490
ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate
CID 62398779
3,6-dimethylhept-1-en-3-yl acetate
CID 154263841

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate?
The IUPAC name of 2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate (CID 21248465) is 2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate.
What is the SMILES notation for 2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate?
The canonical SMILES for 2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate is CC(C)CCC(C)(C)C(=O)OOC(=O)C(C)(C)CCC(C)C.
What is the InChIKey of 2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate?
The InChIKey is DUZTZEMKNQRMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-13(2)9-11-17(5,6)15(19)21-22-16(20)18(7,8)12-10-14(3)4/h13-14H,9-12H2,1-8H3.
What are the key properties of 2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate?
2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate has a molecular weight of 314.47 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate is sourced from PubChem (CID 21248465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).