octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate

C18H28O3 — CID 173267626

IUPACoctan-2-yl 2,4,6-trimethylbenzenecarboperoxoate
SMILESCCCCCCC(C)OOC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C18H28O3/c1-6-7-8-9-10-16(5)20-21-18(19)17-14(3)11-13(2)12-15(17)4/h11-12,16H,6-10H2,1-5H3
InChIKeyDAKRJYBNGJMPSO-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.06
Rot. Bonds8

About octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate

octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate (PubChem CID 173267626) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate.

Molecular Properties

Compound Nameoctan-2-yl 2,4,6-trimethylbenzenecarboperoxoate
PubChem CID173267626
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nameoctan-2-yl 2,4,6-trimethylbenzenecarboperoxoate
SMILESCCCCCCC(C)OOC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C18H28O3/c1-6-7-8-9-10-16(5)20-21-18(19)17-14(3)11-13(2)12-15(17)4/h11-12,16H,6-10H2,1-5H3
InChIKeyDAKRJYBNGJMPSO-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.06
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

1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate
CID 173266980
octan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173266449
octan-2-yl 4-tert-butylbenzenecarboperoxoate
CID 173266684
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldecanoate;oxophosphane
CID 174399952
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane
CID 174399642
3-methyl-5-nonan-2-yloxycarbonylbenzoic acid
CID 68780692
1-[1-(2,4-dimethylbenzoyl)peroxydecoxycarbonyloxy]decyl 2,4-dimethylbenzenecarboperoxoate
CID 139901183
octan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267701
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
pentadecan-2-yl 3-methylbenzoate
CID 531573
octyl 2-(2,4,6-trimethylbenzoyl)hexanoate
CID 87923398
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate?
The IUPAC name of octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate (CID 173267626) is octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate.
What is the SMILES notation for octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate?
The canonical SMILES for octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate is CCCCCCC(C)OOC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate?
The InChIKey is DAKRJYBNGJMPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-7-8-9-10-16(5)20-21-18(19)17-14(3)11-13(2)12-15(17)4/h11-12,16H,6-10H2,1-5H3.
What are the key properties of octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate?
octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate has a molecular weight of 292.42 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate is sourced from PubChem (CID 173267626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).