phenyl dopentacontanoate

C58H108O2 — CID 139682818

IUPACphenyl dopentacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C58H108O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-53-56-58(59)60-57-54-51-50-52-55-57/h50-52,54-55H,2-49,53,56H2,1H3
InChIKeyPKQKWWSAGGHCJA-UHFFFAOYSA-N
MW837.50 g/mol
LogP21.12
Rot. Bonds51

About phenyl dopentacontanoate

phenyl dopentacontanoate (PubChem CID 139682818) has the molecular formula C58H108O2 and a molecular weight of 837.50 g/mol. Its IUPAC name is phenyl dopentacontanoate.

Molecular Properties

Compound Namephenyl dopentacontanoate
PubChem CID139682818
Molecular FormulaC58H108O2
Molecular Weight837.50 g/mol
Exact Mass836.83
IUPAC Namephenyl dopentacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C58H108O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-53-56-58(59)60-57-54-51-50-52-55-57/h50-52,54-55H,2-49,53,56H2,1H3
InChIKeyPKQKWWSAGGHCJA-UHFFFAOYSA-N
XLogP21.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds51
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.50
LogP ≤ 521.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl dopentacontanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
diphenyl nonanedioate
CID 18428919
phenyl 5-methyliminooctadecanoate
CID 139895338
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride
CID 23432839
phenyl 5-ethyliminooctadecanoate
CID 139895366

Frequently Asked Questions

What is the IUPAC name of phenyl dopentacontanoate?
The IUPAC name of phenyl dopentacontanoate (CID 139682818) is phenyl dopentacontanoate.
What is the SMILES notation for phenyl dopentacontanoate?
The canonical SMILES for phenyl dopentacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl dopentacontanoate?
The InChIKey is PKQKWWSAGGHCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H108O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-53-56-58(59)60-57-54-51-50-52-55-57/h50-52,54-55H,2-49,53,56H2,1H3.
What are the key properties of phenyl dopentacontanoate?
phenyl dopentacontanoate has a molecular weight of 837.50 g/mol, XLogP of 21.12, 51 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl dopentacontanoate is sourced from PubChem (CID 139682818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).