tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate

C30H38O10 — CID 139754710

IUPACtritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate
SMILESCCc1ccc(C(=O)c2cc(C(=O)OOC(C)(C)C)c(C(=O)OOC(C)(C)C)c(C(=O)OOC(C)(C)C)c2)cc1
InChIInChI=1S/C30H38O10/c1-11-18-12-14-19(15-13-18)24(31)20-16-21(25(32)35-38-28(2,3)4)23(27(34)37-40-30(8,9)10)22(17-20)26(33)36-39-29(5,6)7/h12-17H,11H2,1-10H3
InChIKeyFGSIXDORQMITIE-UHFFFAOYSA-N
MW558.62 g/mol
LogP6.14
Rot. Bonds9

About tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate

tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate (PubChem CID 139754710) has the molecular formula C30H38O10 and a molecular weight of 558.62 g/mol. Its IUPAC name is tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate.

Molecular Properties

Compound Nametritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate
PubChem CID139754710
Molecular FormulaC30H38O10
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC Nametritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate
SMILESCCc1ccc(C(=O)c2cc(C(=O)OOC(C)(C)C)c(C(=O)OOC(C)(C)C)c(C(=O)OOC(C)(C)C)c2)cc1
InChIInChI=1S/C30H38O10/c1-11-18-12-14-19(15-13-18)24(31)20-16-21(25(32)35-38-28(2,3)4)23(27(34)37-40-30(8,9)10)22(17-20)26(33)36-39-29(5,6)7/h12-17H,11H2,1-10H3
InChIKeyFGSIXDORQMITIE-UHFFFAOYSA-N
XLogP6.14
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate 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

tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
tert-butyl 4-(bromomethyl)benzenecarboperoxoate
CID 14205062
(3,5-dichlorophenyl)-(4-ethylphenyl)methanone
CID 24723207
(4-ethylphenyl)-(4-methoxy-3,5-dimethylphenyl)methanone
CID 83057344
(4-ethylphenyl)-phenylmethanone;uranium
CID 163515743
5-benzoyl-3,4-bis(tert-butylperoxycarbonyl)phthalic acid;5-benzoyl-3,4-bis(2-methylpentan-2-ylperoxycarbonyl)phthalic acid
CID 21289214
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
(4-ethylphenyl)-(2,4,6-trifluorophenyl)methanone
CID 43160562
(2,6-dimethoxyphenyl)-(4-ethylphenyl)methanone
CID 43338330
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate
CID 139633645
(4-ethylphenyl)-(4-methylsulfonylphenyl)methanone
CID 43338338

Frequently Asked Questions

What is the IUPAC name of tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate?
The IUPAC name of tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate (CID 139754710) is tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate.
What is the SMILES notation for tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate?
The canonical SMILES for tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate is CCc1ccc(C(=O)c2cc(C(=O)OOC(C)(C)C)c(C(=O)OOC(C)(C)C)c(C(=O)OOC(C)(C)C)c2)cc1.
What is the InChIKey of tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate?
The InChIKey is FGSIXDORQMITIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O10/c1-11-18-12-14-19(15-13-18)24(31)20-16-21(25(32)35-38-28(2,3)4)23(27(34)37-40-30(8,9)10)22(17-20)26(33)36-39-29(5,6)7/h12-17H,11H2,1-10H3.
What are the key properties of tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate?
tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate has a molecular weight of 558.62 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate is sourced from PubChem (CID 139754710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).