phenyl hexapentacontanoate

C62H116O2 — CID 139682998

IUPACphenyl hexapentacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C62H116O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-57-60-62(63)64-61-58-55-54-56-59-61/h54-56,58-59H,2-53,57,60H2,1H3
InChIKeyCRGURIJODYENBX-UHFFFAOYSA-N
MW893.61 g/mol
LogP22.68
Rot. Bonds55

About phenyl hexapentacontanoate

phenyl hexapentacontanoate (PubChem CID 139682998) has the molecular formula C62H116O2 and a molecular weight of 893.61 g/mol. Its IUPAC name is phenyl hexapentacontanoate.

Molecular Properties

Compound Namephenyl hexapentacontanoate
PubChem CID139682998
Molecular FormulaC62H116O2
Molecular Weight893.61 g/mol
Exact Mass892.90
IUPAC Namephenyl hexapentacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C62H116O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-57-60-62(63)64-61-58-55-54-56-59-61/h54-56,58-59H,2-53,57,60H2,1H3
InChIKeyCRGURIJODYENBX-UHFFFAOYSA-N
XLogP22.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds55
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.61
LogP ≤ 522.68
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'}

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Related Compounds

phenyl hexacosanoate
CID 23321598
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 hexapentacontanoate?
The IUPAC name of phenyl hexapentacontanoate (CID 139682998) is phenyl hexapentacontanoate.
What is the SMILES notation for phenyl hexapentacontanoate?
The canonical SMILES for phenyl hexapentacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl hexapentacontanoate?
The InChIKey is CRGURIJODYENBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H116O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-57-60-62(63)64-61-58-55-54-56-59-61/h54-56,58-59H,2-53,57,60H2,1H3.
What are the key properties of phenyl hexapentacontanoate?
phenyl hexapentacontanoate has a molecular weight of 893.61 g/mol, XLogP of 22.68, 55 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl hexapentacontanoate is sourced from PubChem (CID 139682998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).