tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene

C25H34O5 — CID 146196756

IUPACtert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene
SMILESCC(C)(C)OOC(=O)c1cccc(C(=O)OC(C)(C)C)c1.CCCc1ccccc1
InChIInChI=1S/C16H22O5.C9H12/c1-15(2,3)19-13(17)11-8-7-9-12(10-11)14(18)20-21-16(4,5)6;1-2-6-9-7-4-3-5-8-9/h7-10H,1-6H3;3-5,7-8H,2,6H2,1H3
InChIKeyUOJRBAGJYYPPRM-UHFFFAOYSA-N
MW414.54 g/mol
LogP6.17
Rot. Bonds5

About tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene

tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene (PubChem CID 146196756) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene.

Molecular Properties

Compound Nametert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene
PubChem CID146196756
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Nametert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene
SMILESCC(C)(C)OOC(=O)c1cccc(C(=O)OC(C)(C)C)c1.CCCc1ccccc1
InChIInChI=1S/C16H22O5.C9H12/c1-15(2,3)19-13(17)11-8-7-9-12(10-11)14(18)20-21-16(4,5)6;1-2-6-9-7-4-3-5-8-9/h7-10H,1-6H3;3-5,7-8H,2,6H2,1H3
InChIKeyUOJRBAGJYYPPRM-UHFFFAOYSA-N
XLogP6.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-tert-butylperoxy-2-methylpropane;propylbenzene
CID 161368521
tert-butyl carbamate;propylbenzene
CID 146635957
tert-butyl 3-(ethylamino)benzoate
CID 18375541
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
CID 162139404
CID 162139404
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
methyl 3-propylbenzoate
CID 12861009
tert-butyl 2-propylbenzenecarboperoxoate
CID 175022160
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene?
The IUPAC name of tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene (CID 146196756) is tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene.
What is the SMILES notation for tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene?
The canonical SMILES for tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene is CC(C)(C)OOC(=O)c1cccc(C(=O)OC(C)(C)C)c1.CCCc1ccccc1.
What is the InChIKey of tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene?
The InChIKey is UOJRBAGJYYPPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5.C9H12/c1-15(2,3)19-13(17)11-8-7-9-12(10-11)14(18)20-21-16(4,5)6;1-2-6-9-7-4-3-5-8-9/h7-10H,1-6H3;3-5,7-8H,2,6H2,1H3.
What are the key properties of tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene?
tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene has a molecular weight of 414.54 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene is sourced from PubChem (CID 146196756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).