octadecyl 4-propan-2-ylbenzenecarboperoxoate

C28H48O3 — CID 173266400

IUPACoctadecyl 4-propan-2-ylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCCCCOOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C28H48O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-31-28(29)27-22-20-26(21-23-27)25(2)3/h20-23,25H,4-19,24H2,1-3H3
InChIKeyDEKSHYVLGZDCDX-UHFFFAOYSA-N
MW432.69 g/mol
LogP9.16
Rot. Bonds20

About octadecyl 4-propan-2-ylbenzenecarboperoxoate

octadecyl 4-propan-2-ylbenzenecarboperoxoate (PubChem CID 173266400) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is octadecyl 4-propan-2-ylbenzenecarboperoxoate.

Molecular Properties

Compound Nameoctadecyl 4-propan-2-ylbenzenecarboperoxoate
PubChem CID173266400
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Nameoctadecyl 4-propan-2-ylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCCCCCCCOOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C28H48O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-31-28(29)27-22-20-26(21-23-27)25(2)3/h20-23,25H,4-19,24H2,1-3H3
InChIKeyDEKSHYVLGZDCDX-UHFFFAOYSA-N
XLogP9.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 59.16
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

decyl 4-methoxybenzenecarboperoxoate
CID 173266038
heptyl 4-trimethylsilylbenzenecarboperoxoate
CID 173265584
pentyl 4-ethoxybenzenecarboperoxoate
CID 173266271
cerium;pentyl benzenecarboperoxoate
CID 159802548
1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
CID 174783288
3-methoxybutyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266525
bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
CID 154255767
hexyl 4-[bis(ethenyl)-methylsilyl]benzenecarboperoxoate
CID 173265282
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
octyl 4-[bis(ethenyl)-ethylsilyl]benzenecarboperoxoate
CID 173267419
hexyl 4-[bis(ethenyl)-ethylsilyl]benzenecarboperoxoate
CID 173267977
heptyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate
CID 173267843

Frequently Asked Questions

What is the IUPAC name of octadecyl 4-propan-2-ylbenzenecarboperoxoate?
The IUPAC name of octadecyl 4-propan-2-ylbenzenecarboperoxoate (CID 173266400) is octadecyl 4-propan-2-ylbenzenecarboperoxoate.
What is the SMILES notation for octadecyl 4-propan-2-ylbenzenecarboperoxoate?
The canonical SMILES for octadecyl 4-propan-2-ylbenzenecarboperoxoate is CCCCCCCCCCCCCCCCCCOOC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of octadecyl 4-propan-2-ylbenzenecarboperoxoate?
The InChIKey is DEKSHYVLGZDCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-31-28(29)27-22-20-26(21-23-27)25(2)3/h20-23,25H,4-19,24H2,1-3H3.
What are the key properties of octadecyl 4-propan-2-ylbenzenecarboperoxoate?
octadecyl 4-propan-2-ylbenzenecarboperoxoate has a molecular weight of 432.69 g/mol, XLogP of 9.16, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4-propan-2-ylbenzenecarboperoxoate is sourced from PubChem (CID 173266400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).