cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate

C22H34O3 — CID 173265630

IUPACcyclododecyl 2,4,6-trimethylbenzenecarboperoxoate
SMILESCc1cc(C)c(C(=O)OOC2CCCCCCCCCCC2)c(C)c1
InChIInChI=1S/C22H34O3/c1-17-15-18(2)21(19(3)16-17)22(23)25-24-20-13-11-9-7-5-4-6-8-10-12-14-20/h15-16,20H,4-14H2,1-3H3
InChIKeyRNLGDVDYLPWTQA-UHFFFAOYSA-N
MW346.51 g/mol
LogP6.37
Rot. Bonds3

About cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate

cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate (PubChem CID 173265630) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate.

Molecular Properties

Compound Namecyclododecyl 2,4,6-trimethylbenzenecarboperoxoate
PubChem CID173265630
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Namecyclododecyl 2,4,6-trimethylbenzenecarboperoxoate
SMILESCc1cc(C)c(C(=O)OOC2CCCCCCCCCCC2)c(C)c1
InChIInChI=1S/C22H34O3/c1-17-15-18(2)21(19(3)16-17)22(23)25-24-20-13-11-9-7-5-4-6-8-10-12-14-20/h15-16,20H,4-14H2,1-3H3
InChIKeyRNLGDVDYLPWTQA-UHFFFAOYSA-N
XLogP6.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl 2,6-dimethylbenzenecarboperoxoate
CID 173265603
cyclopentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266122
cyclopentyl 3,5-dimethoxybenzenecarboperoxoate
CID 173267647
cyclohexyl benzenecarboperoxoate
CID 154097275
[4-[4-(2,4-dimethylbenzoyl)peroxycyclohexyl]oxycarbonyloxycyclohexyl] 2,4-dimethylbenzenecarboperoxoate
CID 139901186
cyclohexyl 4-tert-butylbenzenecarboperoxoate
CID 173267759
cyclobutyl 2-amino-3,5-dimethylbenzoate
CID 63112719
cyclohexyl 2-methoxybenzenecarboperoxoate
CID 173268005
cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium
CID 71523277
cyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide
CID 71523494
(2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate
CID 173266753
cyclohexyl 3-phenylbenzenecarboperoxoate
CID 173265257

Frequently Asked Questions

What is the IUPAC name of cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate?
The IUPAC name of cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate (CID 173265630) is cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate.
What is the SMILES notation for cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate?
The canonical SMILES for cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate is Cc1cc(C)c(C(=O)OOC2CCCCCCCCCCC2)c(C)c1.
What is the InChIKey of cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate?
The InChIKey is RNLGDVDYLPWTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-17-15-18(2)21(19(3)16-17)22(23)25-24-20-13-11-9-7-5-4-6-8-10-12-14-20/h15-16,20H,4-14H2,1-3H3.
What are the key properties of cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate?
cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate has a molecular weight of 346.51 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate is sourced from PubChem (CID 173265630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).