butan-2-yl 2-butylbenzenecarboperoxoate

C15H22O3 — CID 157231967

IUPACbutan-2-yl 2-butylbenzenecarboperoxoate
SMILESCCCCc1ccccc1C(=O)OOC(C)CC
InChIInChI=1S/C15H22O3/c1-4-6-9-13-10-7-8-11-14(13)15(16)18-17-12(3)5-2/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyAUFBRNZTMPCOBG-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.92
Rot. Bonds7

About butan-2-yl 2-butylbenzenecarboperoxoate

butan-2-yl 2-butylbenzenecarboperoxoate (PubChem CID 157231967) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is butan-2-yl 2-butylbenzenecarboperoxoate.

Molecular Properties

Compound Namebutan-2-yl 2-butylbenzenecarboperoxoate
PubChem CID157231967
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namebutan-2-yl 2-butylbenzenecarboperoxoate
SMILESCCCCc1ccccc1C(=O)OOC(C)CC
InChIInChI=1S/C15H22O3/c1-4-6-9-13-10-7-8-11-14(13)15(16)18-17-12(3)5-2/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyAUFBRNZTMPCOBG-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.92
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

bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
butan-2-yl 2-methoxybenzenecarboperoxoate
CID 173265515
2-ethylhexyl 2-nonylbenzenecarboperoxoate
CID 91226598
propan-2-yl 2-ethylbenzenecarboperoxoate
CID 90357464
phenyl 2-butylbenzoate
CID 22439993
2-docosylbenzenecarboperoxoic acid
CID 90868590
2-butylbenzamide
CID 15468173
azane;2-butylbenzoic acid
CID 174819524
2-methylbutan-2-yl 2-octylbenzenecarboperoxoate
CID 90919672
2-(7-methyloctoxy)ethyl 2-butylbenzoate
CID 140608631
[2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate
CID 126566862
bis(2-butylbenzoate);cadmium(2+)
CID 101299924

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-butylbenzenecarboperoxoate?
The IUPAC name of butan-2-yl 2-butylbenzenecarboperoxoate (CID 157231967) is butan-2-yl 2-butylbenzenecarboperoxoate.
What is the SMILES notation for butan-2-yl 2-butylbenzenecarboperoxoate?
The canonical SMILES for butan-2-yl 2-butylbenzenecarboperoxoate is CCCCc1ccccc1C(=O)OOC(C)CC.
What is the InChIKey of butan-2-yl 2-butylbenzenecarboperoxoate?
The InChIKey is AUFBRNZTMPCOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-6-9-13-10-7-8-11-14(13)15(16)18-17-12(3)5-2/h7-8,10-12H,4-6,9H2,1-3H3.
What are the key properties of butan-2-yl 2-butylbenzenecarboperoxoate?
butan-2-yl 2-butylbenzenecarboperoxoate has a molecular weight of 250.34 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-butylbenzenecarboperoxoate is sourced from PubChem (CID 157231967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).