cyclododecyl 2-ethoxybenzenecarboperoxoate

C21H32O4 — CID 173265751

IUPACcyclododecyl 2-ethoxybenzenecarboperoxoate
SMILESCCOc1ccccc1C(=O)OOC1CCCCCCCCCCC1
InChIInChI=1S/C21H32O4/c1-2-23-20-17-13-12-16-19(20)21(22)25-24-18-14-10-8-6-4-3-5-7-9-11-15-18/h12-13,16-18H,2-11,14-15H2,1H3
InChIKeyJFHMIBSNNBAPQW-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.85
Rot. Bonds5

About cyclododecyl 2-ethoxybenzenecarboperoxoate

cyclododecyl 2-ethoxybenzenecarboperoxoate (PubChem CID 173265751) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is cyclododecyl 2-ethoxybenzenecarboperoxoate.

Molecular Properties

Compound Namecyclododecyl 2-ethoxybenzenecarboperoxoate
PubChem CID173265751
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namecyclododecyl 2-ethoxybenzenecarboperoxoate
SMILESCCOc1ccccc1C(=O)OOC1CCCCCCCCCCC1
InChIInChI=1S/C21H32O4/c1-2-23-20-17-13-12-16-19(20)21(22)25-24-18-14-10-8-6-4-3-5-7-9-11-15-18/h12-13,16-18H,2-11,14-15H2,1H3
InChIKeyJFHMIBSNNBAPQW-UHFFFAOYSA-N
XLogP5.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.85
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'}

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Related Compounds

cyclohexyl 2-methoxybenzenecarboperoxoate
CID 173268005
2-ethoxybenzenecarboperoxoic acid
CID 22314606
2-cyclopentyl-1-(2-ethoxyphenyl)ethanone
CID 115533350
2-cyclohexylsulfanyl-1-(2-ethoxyphenyl)ethanone
CID 60884096
N-[2-(cycloheptylamino)ethyl]-2-ethoxybenzamide;hydrochloride
CID 119620937
cyclohexyl benzenecarboperoxoate
CID 154097275
2-[cyclohexyl(ethyl)amino]-1-(2-ethoxyphenyl)ethanone
CID 43794243
2-ethoxybenzoyl bromide
CID 19426336
methyl 2-cyclohexyloxybenzoate
CID 11345342
2-propoxyethyl 2-ethoxybenzenecarboperoxoate
CID 173266414
2-(cyclopropylamino)-1-(2-ethoxyphenyl)ethanone
CID 82102218
1-(2-ethoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635347

Frequently Asked Questions

What is the IUPAC name of cyclododecyl 2-ethoxybenzenecarboperoxoate?
The IUPAC name of cyclododecyl 2-ethoxybenzenecarboperoxoate (CID 173265751) is cyclododecyl 2-ethoxybenzenecarboperoxoate.
What is the SMILES notation for cyclododecyl 2-ethoxybenzenecarboperoxoate?
The canonical SMILES for cyclododecyl 2-ethoxybenzenecarboperoxoate is CCOc1ccccc1C(=O)OOC1CCCCCCCCCCC1.
What is the InChIKey of cyclododecyl 2-ethoxybenzenecarboperoxoate?
The InChIKey is JFHMIBSNNBAPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-2-23-20-17-13-12-16-19(20)21(22)25-24-18-14-10-8-6-4-3-5-7-9-11-15-18/h12-13,16-18H,2-11,14-15H2,1H3.
What are the key properties of cyclododecyl 2-ethoxybenzenecarboperoxoate?
cyclododecyl 2-ethoxybenzenecarboperoxoate has a molecular weight of 348.48 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 2-ethoxybenzenecarboperoxoate is sourced from PubChem (CID 173265751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).