hexyl 2,4-dimethylbenzenecarboperoxoate

C15H22O3 — CID 173265599

IUPAChexyl 2,4-dimethylbenzenecarboperoxoate
SMILESCCCCCCOOC(=O)c1ccc(C)cc1C
InChIInChI=1S/C15H22O3/c1-4-5-6-7-10-17-18-15(16)14-9-8-12(2)11-13(14)3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyZUESHKRKQUDXKI-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.97
Rot. Bonds7

About hexyl 2,4-dimethylbenzenecarboperoxoate

hexyl 2,4-dimethylbenzenecarboperoxoate (PubChem CID 173265599) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is hexyl 2,4-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Namehexyl 2,4-dimethylbenzenecarboperoxoate
PubChem CID173265599
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namehexyl 2,4-dimethylbenzenecarboperoxoate
SMILESCCCCCCOOC(=O)c1ccc(C)cc1C
InChIInChI=1S/C15H22O3/c1-4-5-6-7-10-17-18-15(16)14-9-8-12(2)11-13(14)3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyZUESHKRKQUDXKI-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.97
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

dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
CID 174783288
1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate
CID 139901183
2-(2,4-dimethylbenzoyl)peroxytetradecanoyloxycarbonyl 2-(2,4-dimethylbenzoyl)peroxytetradecanoate
CID 139901086
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
decyl 4-bromo-2-methylbenzoate
CID 150872664
1-(2-hexoxy-4-methylphenyl)ethanone
CID 60778715
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
heptyl 4-trimethylsilylbenzenecarboperoxoate
CID 173265584
decyl 2-amino-5-methylbenzoate
CID 65455832
1-(2,4-dimethylphenyl)decane-1,3-dione
CID 43321493
octadecyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266400

Frequently Asked Questions

What is the IUPAC name of hexyl 2,4-dimethylbenzenecarboperoxoate?
The IUPAC name of hexyl 2,4-dimethylbenzenecarboperoxoate (CID 173265599) is hexyl 2,4-dimethylbenzenecarboperoxoate.
What is the SMILES notation for hexyl 2,4-dimethylbenzenecarboperoxoate?
The canonical SMILES for hexyl 2,4-dimethylbenzenecarboperoxoate is CCCCCCOOC(=O)c1ccc(C)cc1C.
What is the InChIKey of hexyl 2,4-dimethylbenzenecarboperoxoate?
The InChIKey is ZUESHKRKQUDXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-5-6-7-10-17-18-15(16)14-9-8-12(2)11-13(14)3/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of hexyl 2,4-dimethylbenzenecarboperoxoate?
hexyl 2,4-dimethylbenzenecarboperoxoate has a molecular weight of 250.34 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,4-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173265599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).