butyl 2-tert-butylbenzenecarboperoxoate

C15H22O3 — CID 175803768

IUPACbutyl 2-tert-butylbenzenecarboperoxoate
SMILESCCCCOOC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C15H22O3/c1-5-6-11-17-18-14(16)12-9-7-8-10-13(12)15(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyXKZIEAXNAMFGRQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.87
Rot. Bonds5

About butyl 2-tert-butylbenzenecarboperoxoate

butyl 2-tert-butylbenzenecarboperoxoate (PubChem CID 175803768) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is butyl 2-tert-butylbenzenecarboperoxoate.

Molecular Properties

Compound Namebutyl 2-tert-butylbenzenecarboperoxoate
PubChem CID175803768
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namebutyl 2-tert-butylbenzenecarboperoxoate
SMILESCCCCOOC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C15H22O3/c1-5-6-11-17-18-14(16)12-9-7-8-10-13(12)15(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyXKZIEAXNAMFGRQ-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
benzenecarboperoxoic acid;butyl benzenecarboperoxoate
CID 87774201
butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane
CID 88518227
cerium;pentyl benzenecarboperoxoate
CID 159802548
prop-2-ynoyl 2-tert-butylbenzoate
CID 175005109
dibutyl benzene-1,2-dicarboxylate
CID 69108201
bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate
CID 175411464
2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 157306370
propyl naphthalene-1-carboperoxoate
CID 154240919
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
butyl 2,5-dimethoxybenzenecarboperoxoate
CID 173266594

Frequently Asked Questions

What is the IUPAC name of butyl 2-tert-butylbenzenecarboperoxoate?
The IUPAC name of butyl 2-tert-butylbenzenecarboperoxoate (CID 175803768) is butyl 2-tert-butylbenzenecarboperoxoate.
What is the SMILES notation for butyl 2-tert-butylbenzenecarboperoxoate?
The canonical SMILES for butyl 2-tert-butylbenzenecarboperoxoate is CCCCOOC(=O)c1ccccc1C(C)(C)C.
What is the InChIKey of butyl 2-tert-butylbenzenecarboperoxoate?
The InChIKey is XKZIEAXNAMFGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-6-11-17-18-14(16)12-9-7-8-10-13(12)15(2,3)4/h7-10H,5-6,11H2,1-4H3.
What are the key properties of butyl 2-tert-butylbenzenecarboperoxoate?
butyl 2-tert-butylbenzenecarboperoxoate has a molecular weight of 250.34 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-tert-butylbenzenecarboperoxoate is sourced from PubChem (CID 175803768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).