phenyl hexacosanoate

C32H56O2 — CID 23321598

IUPACphenyl hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C32H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-32(33)34-31-28-25-24-26-29-31/h24-26,28-29H,2-23,27,30H2,1H3
InChIKeyRJOMXFPDCRALEK-UHFFFAOYSA-N
MW472.80 g/mol
LogP10.97
Rot. Bonds25

About phenyl hexacosanoate

phenyl hexacosanoate (PubChem CID 23321598) has the molecular formula C32H56O2 and a molecular weight of 472.80 g/mol. Its IUPAC name is phenyl hexacosanoate.

Molecular Properties

Compound Namephenyl hexacosanoate
PubChem CID23321598
Molecular FormulaC32H56O2
Molecular Weight472.80 g/mol
Exact Mass472.43
IUPAC Namephenyl hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C32H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-32(33)34-31-28-25-24-26-29-31/h24-26,28-29H,2-23,27,30H2,1H3
InChIKeyRJOMXFPDCRALEK-UHFFFAOYSA-N
XLogP10.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 510.97
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 hexacosanoate 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 tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
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 hexacosanoate?
The IUPAC name of phenyl hexacosanoate (CID 23321598) is phenyl hexacosanoate.
What is the SMILES notation for phenyl hexacosanoate?
The canonical SMILES for phenyl hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl hexacosanoate?
The InChIKey is RJOMXFPDCRALEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-32(33)34-31-28-25-24-26-29-31/h24-26,28-29H,2-23,27,30H2,1H3.
What are the key properties of phenyl hexacosanoate?
phenyl hexacosanoate has a molecular weight of 472.80 g/mol, XLogP of 10.97, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl hexacosanoate is sourced from PubChem (CID 23321598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).