docosyl benzoate

C29H50O2 — CID 3025489

IUPACdocosyl benzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-29(30)28-25-22-21-23-26-28/h21-23,25-26H,2-20,24,27H2,1H3
InChIKeyIACXYDVFQDGXJF-UHFFFAOYSA-N
MW430.72 g/mol
LogP9.67
Rot. Bonds22

About docosyl benzoate

docosyl benzoate (PubChem CID 3025489) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is docosyl benzoate.

Molecular Properties

Compound Namedocosyl benzoate
PubChem CID3025489
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Namedocosyl benzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-29(30)28-25-22-21-23-26-28/h21-23,25-26H,2-20,24,27H2,1H3
InChIKeyIACXYDVFQDGXJF-UHFFFAOYSA-N
XLogP9.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 59.67
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 docosyl benzoate?
The IUPAC name of docosyl benzoate (CID 3025489) is docosyl benzoate.
What is the SMILES notation for docosyl benzoate?
The canonical SMILES for docosyl benzoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1.
What is the InChIKey of docosyl benzoate?
The InChIKey is IACXYDVFQDGXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-29(30)28-25-22-21-23-26-28/h21-23,25-26H,2-20,24,27H2,1H3.
What are the key properties of docosyl benzoate?
docosyl benzoate has a molecular weight of 430.72 g/mol, XLogP of 9.67, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl benzoate is sourced from PubChem (CID 3025489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).