tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate

C27H46O9 — CID 90123365

IUPACtert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate
SMILESCC(C)(C)OOC(=O)c1ccccc1.CCOC(=O)CC(C)(OOC(C)(C)CC)OOC(C)(C)CC
InChIInChI=1S/C16H32O6.C11H14O3/c1-9-14(4,5)19-21-16(8,12-13(17)18-11-3)22-20-15(6,7)10-2;1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h9-12H2,1-8H3;4-8H,1-3H3
InChIKeyZHLQIFAVTHCCAX-UHFFFAOYSA-N
MW514.66 g/mol
LogP6.50
Rot. Bonds13

About tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate

tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate (PubChem CID 90123365) has the molecular formula C27H46O9 and a molecular weight of 514.66 g/mol. Its IUPAC name is tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate.

Molecular Properties

Compound Nametert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate
PubChem CID90123365
Molecular FormulaC27H46O9
Molecular Weight514.66 g/mol
Exact Mass514.31
IUPAC Nametert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate
SMILESCC(C)(C)OOC(=O)c1ccccc1.CCOC(=O)CC(C)(OOC(C)(C)CC)OOC(C)(C)CC
InChIInChI=1S/C16H32O6.C11H14O3/c1-9-14(4,5)19-21-16(8,12-13(17)18-11-3)22-20-15(6,7)10-2;1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h9-12H2,1-8H3;4-8H,1-3H3
InChIKeyZHLQIFAVTHCCAX-UHFFFAOYSA-N
XLogP6.50
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate 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

(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
3-ethylpentan-3-yl benzenecarboperoxoate
CID 101304466
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
tert-butylperoxy benzenecarboperoxoate
CID 19065300
CID 158970570
CID 158970570
3-ethylhexan-3-yl benzenecarboperoxoate
CID 101304467
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868

Frequently Asked Questions

What is the IUPAC name of tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate?
The IUPAC name of tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate (CID 90123365) is tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate.
What is the SMILES notation for tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate?
The canonical SMILES for tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate is CC(C)(C)OOC(=O)c1ccccc1.CCOC(=O)CC(C)(OOC(C)(C)CC)OOC(C)(C)CC.
What is the InChIKey of tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate?
The InChIKey is ZHLQIFAVTHCCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O6.C11H14O3/c1-9-14(4,5)19-21-16(8,12-13(17)18-11-3)22-20-15(6,7)10-2;1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h9-12H2,1-8H3;4-8H,1-3H3.
What are the key properties of tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate?
tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate has a molecular weight of 514.66 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl benzenecarboperoxoate;ethyl 3,3-bis(2-methylbutan-2-ylperoxy)butanoate is sourced from PubChem (CID 90123365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).