tert-butyl 2-propylbenzenecarboperoxoate

C14H20O3 — CID 175022160

IUPACtert-butyl 2-propylbenzenecarboperoxoate
SMILESCCCc1ccccc1C(=O)OOC(C)(C)C
InChIInChI=1S/C14H20O3/c1-5-8-11-9-6-7-10-12(11)13(15)16-17-14(2,3)4/h6-7,9-10H,5,8H2,1-4H3
InChIKeyNLJOGOYGFPIUML-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl 2-propylbenzenecarboperoxoate

tert-butyl 2-propylbenzenecarboperoxoate (PubChem CID 175022160) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 2-propylbenzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 2-propylbenzenecarboperoxoate
PubChem CID175022160
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nametert-butyl 2-propylbenzenecarboperoxoate
SMILESCCCc1ccccc1C(=O)OOC(C)(C)C
InChIInChI=1S/C14H20O3/c1-5-8-11-9-6-7-10-12(11)13(15)16-17-14(2,3)4/h6-7,9-10H,5,8H2,1-4H3
InChIKeyNLJOGOYGFPIUML-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.53
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

2-methylbutan-2-yl 2-octylbenzenecarboperoxoate
CID 90919672
methane;methyl 2-propylbenzoate
CID 167647144
2-tert-butylperoxy-2-methylpropane;1,2-dipropylbenzene
CID 162101368
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
butyl 2-propylbenzoate
CID 20558593
tert-butyl 2-(2-hydroxyethyl)benzoate
CID 139709867
octyl 2-propylbenzoate
CID 20558589
2-(2-tert-butylperoxycarbonylphenyl)peroxybenzenecarboperoxoic acid
CID 175607611
bis(2-propylbenzoyl) 2,4-dimethylpentanedioate
CID 172807376
barium(2+);bis(2-propylbenzoate)
CID 101299930
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
2-bromo-1-(2-propylphenyl)ethanone
CID 22121427

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-propylbenzenecarboperoxoate?
The IUPAC name of tert-butyl 2-propylbenzenecarboperoxoate (CID 175022160) is tert-butyl 2-propylbenzenecarboperoxoate.
What is the SMILES notation for tert-butyl 2-propylbenzenecarboperoxoate?
The canonical SMILES for tert-butyl 2-propylbenzenecarboperoxoate is CCCc1ccccc1C(=O)OOC(C)(C)C.
What is the InChIKey of tert-butyl 2-propylbenzenecarboperoxoate?
The InChIKey is NLJOGOYGFPIUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-8-11-9-6-7-10-12(11)13(15)16-17-14(2,3)4/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of tert-butyl 2-propylbenzenecarboperoxoate?
tert-butyl 2-propylbenzenecarboperoxoate has a molecular weight of 236.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-propylbenzenecarboperoxoate is sourced from PubChem (CID 175022160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).