benzyl octacosanoate

C35H62O2 — CID 71333361

IUPACbenzyl octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C35H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-35(36)37-33-34-30-27-26-28-31-34/h26-28,30-31H,2-25,29,32-33H2,1H3
InChIKeyZNQFQCYMBZOKPV-UHFFFAOYSA-N
MW514.88 g/mol
LogP11.89
Rot. Bonds28

About benzyl octacosanoate

benzyl octacosanoate (PubChem CID 71333361) has the molecular formula C35H62O2 and a molecular weight of 514.88 g/mol. Its IUPAC name is benzyl octacosanoate.

Molecular Properties

Compound Namebenzyl octacosanoate
PubChem CID71333361
Molecular FormulaC35H62O2
Molecular Weight514.88 g/mol
Exact Mass514.47
IUPAC Namebenzyl octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C35H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-35(36)37-33-34-30-27-26-28-31-34/h26-28,30-31H,2-25,29,32-33H2,1H3
InChIKeyZNQFQCYMBZOKPV-UHFFFAOYSA-N
XLogP11.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.88
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl octacosanoate?
The IUPAC name of benzyl octacosanoate (CID 71333361) is benzyl octacosanoate.
What is the SMILES notation for benzyl octacosanoate?
The canonical SMILES for benzyl octacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl octacosanoate?
The InChIKey is ZNQFQCYMBZOKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-35(36)37-33-34-30-27-26-28-31-34/h26-28,30-31H,2-25,29,32-33H2,1H3.
What are the key properties of benzyl octacosanoate?
benzyl octacosanoate has a molecular weight of 514.88 g/mol, XLogP of 11.89, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl octacosanoate is sourced from PubChem (CID 71333361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).