2-methylbutan-2-yl 2-octylbenzenecarboperoxoate

C20H32O3 — CID 90919672

IUPAC2-methylbutan-2-yl 2-octylbenzenecarboperoxoate
SMILESCCCCCCCCc1ccccc1C(=O)OOC(C)(C)CC
InChIInChI=1S/C20H32O3/c1-5-7-8-9-10-11-14-17-15-12-13-16-18(17)19(21)22-23-20(3,4)6-2/h12-13,15-16H,5-11,14H2,1-4H3
InChIKeyVETDRTRVDBAERH-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.87
Rot. Bonds11

About 2-methylbutan-2-yl 2-octylbenzenecarboperoxoate

2-methylbutan-2-yl 2-octylbenzenecarboperoxoate (PubChem CID 90919672) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-octylbenzenecarboperoxoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-octylbenzenecarboperoxoate
PubChem CID90919672
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-methylbutan-2-yl 2-octylbenzenecarboperoxoate
SMILESCCCCCCCCc1ccccc1C(=O)OOC(C)(C)CC
InChIInChI=1S/C20H32O3/c1-5-7-8-9-10-11-14-17-15-12-13-16-18(17)19(21)22-23-20(3,4)6-2/h12-13,15-16H,5-11,14H2,1-4H3
InChIKeyVETDRTRVDBAERH-UHFFFAOYSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.87
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

2-docosylbenzenecarboperoxoic acid
CID 90868590
tert-butyl 2-propylbenzenecarboperoxoate
CID 175022160
2-ethylhexyl 2-nonylbenzenecarboperoxoate
CID 91226598
2-octylbenzamide
CID 11148995
azane;2-octylbenzoic acid
CID 70171834
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
2-dodecylbenzenecarbothioic S-acid
CID 19748613
CID 159889030
CID 159889030
phenyl 2-butylbenzoate
CID 22439993
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
1-(2-octadecylphenyl)butan-1-one
CID 174561443

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-octylbenzenecarboperoxoate?
The IUPAC name of 2-methylbutan-2-yl 2-octylbenzenecarboperoxoate (CID 90919672) is 2-methylbutan-2-yl 2-octylbenzenecarboperoxoate.
What is the SMILES notation for 2-methylbutan-2-yl 2-octylbenzenecarboperoxoate?
The canonical SMILES for 2-methylbutan-2-yl 2-octylbenzenecarboperoxoate is CCCCCCCCc1ccccc1C(=O)OOC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl 2-octylbenzenecarboperoxoate?
The InChIKey is VETDRTRVDBAERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-7-8-9-10-11-14-17-15-12-13-16-18(17)19(21)22-23-20(3,4)6-2/h12-13,15-16H,5-11,14H2,1-4H3.
What are the key properties of 2-methylbutan-2-yl 2-octylbenzenecarboperoxoate?
2-methylbutan-2-yl 2-octylbenzenecarboperoxoate has a molecular weight of 320.47 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-octylbenzenecarboperoxoate is sourced from PubChem (CID 90919672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).