trityl hexadecanoate

C35H46O2 — CID 142645574

IUPACtrityl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-30-34(36)37-35(31-24-17-14-18-25-31,32-26-19-15-20-27-32)33-28-21-16-22-29-33/h14-22,24-29H,2-13,23,30H2,1H3
InChIKeyUGKICDNPANNLEU-UHFFFAOYSA-N
MW498.75 g/mol
LogP10.00
Rot. Bonds18

About trityl hexadecanoate

trityl hexadecanoate (PubChem CID 142645574) has the molecular formula C35H46O2 and a molecular weight of 498.75 g/mol. Its IUPAC name is trityl hexadecanoate.

Molecular Properties

Compound Nametrityl hexadecanoate
PubChem CID142645574
Molecular FormulaC35H46O2
Molecular Weight498.75 g/mol
Exact Mass498.35
IUPAC Nametrityl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-30-34(36)37-35(31-24-17-14-18-25-31,32-26-19-15-20-27-32)33-28-21-16-22-29-33/h14-22,24-29H,2-13,23,30H2,1H3
InChIKeyUGKICDNPANNLEU-UHFFFAOYSA-N
XLogP10.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
CID 59409015
trityl 3-hydroxypropanoate
CID 139650965
2-phenylpropan-2-yl dodecaneperoxoate
CID 139990274
[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
CID 10819187
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
[3-[(2-methylpropan-2-yl)oxy]-1,2-diphenyl-1-silyl-1-tetradecanoyloxypropan-2-yl] tetradecanoate
CID 123285250
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503

Frequently Asked Questions

What is the IUPAC name of trityl hexadecanoate?
The IUPAC name of trityl hexadecanoate (CID 142645574) is trityl hexadecanoate.
What is the SMILES notation for trityl hexadecanoate?
The canonical SMILES for trityl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trityl hexadecanoate?
The InChIKey is UGKICDNPANNLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-30-34(36)37-35(31-24-17-14-18-25-31,32-26-19-15-20-27-32)33-28-21-16-22-29-33/h14-22,24-29H,2-13,23,30H2,1H3.
What are the key properties of trityl hexadecanoate?
trityl hexadecanoate has a molecular weight of 498.75 g/mol, XLogP of 10.00, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trityl hexadecanoate is sourced from PubChem (CID 142645574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).