cerium;pentyl benzenecarboperoxoate

C12H16CeO3 — CID 159802548

IUPACcerium;pentyl benzenecarboperoxoate
SMILESCCCCCOOC(=O)c1ccccc1.[Ce]
InChIInChI=1S/C12H16O3.Ce/c1-2-3-7-10-14-15-12(13)11-8-5-4-6-9-11;/h4-6,8-9H,2-3,7,10H2,1H3;
InChIKeyNJZASCIOQZHHJR-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.97
Rot. Bonds6

About cerium;pentyl benzenecarboperoxoate

cerium;pentyl benzenecarboperoxoate (PubChem CID 159802548) has the molecular formula C12H16CeO3 and a molecular weight of 348.37 g/mol. Its IUPAC name is cerium;pentyl benzenecarboperoxoate.

Molecular Properties

Compound Namecerium;pentyl benzenecarboperoxoate
PubChem CID159802548
Molecular FormulaC12H16CeO3
Molecular Weight348.37 g/mol
Exact Mass348.02
IUPAC Namecerium;pentyl benzenecarboperoxoate
SMILESCCCCCOOC(=O)c1ccccc1.[Ce]
InChIInChI=1S/C12H16O3.Ce/c1-2-3-7-10-14-15-12(13)11-8-5-4-6-9-11;/h4-6,8-9H,2-3,7,10H2,1H3;
InChIKeyNJZASCIOQZHHJR-UHFFFAOYSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.97
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

benzenecarboperoxoic acid;butyl benzenecarboperoxoate
CID 87774201
pentyl 4-ethoxybenzenecarboperoxoate
CID 173266271
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane
CID 88518227
benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
CID 159658456
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
heptyl 4-trimethylsilylbenzenecarboperoxoate
CID 173265584
octadecyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266400
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343

Frequently Asked Questions

What is the IUPAC name of cerium;pentyl benzenecarboperoxoate?
The IUPAC name of cerium;pentyl benzenecarboperoxoate (CID 159802548) is cerium;pentyl benzenecarboperoxoate.
What is the SMILES notation for cerium;pentyl benzenecarboperoxoate?
The canonical SMILES for cerium;pentyl benzenecarboperoxoate is CCCCCOOC(=O)c1ccccc1.[Ce].
What is the InChIKey of cerium;pentyl benzenecarboperoxoate?
The InChIKey is NJZASCIOQZHHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.Ce/c1-2-3-7-10-14-15-12(13)11-8-5-4-6-9-11;/h4-6,8-9H,2-3,7,10H2,1H3;.
What are the key properties of cerium;pentyl benzenecarboperoxoate?
cerium;pentyl benzenecarboperoxoate has a molecular weight of 348.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;pentyl benzenecarboperoxoate is sourced from PubChem (CID 159802548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).