phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate

C41H66O3 — CID 57302097

IUPACphenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(CC(=O)Oc1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C41H66O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27-33(32-38(42)44-35-28-25-23-26-29-35)34-30-36(40(2,3)4)39(43)37(31-34)41(5,6)7/h23,25-26,28-31,33,43H,8-22,24,27,32H2,1-7H3
InChIKeyUGTWTCKBQUCONI-UHFFFAOYSA-N
MW606.98 g/mol
LogP12.72
Rot. Bonds21

About phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate

phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate (PubChem CID 57302097) has the molecular formula C41H66O3 and a molecular weight of 606.98 g/mol. Its IUPAC name is phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate.

Molecular Properties

Compound Namephenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate
PubChem CID57302097
Molecular FormulaC41H66O3
Molecular Weight606.98 g/mol
Exact Mass606.50
IUPAC Namephenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(CC(=O)Oc1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C41H66O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27-33(32-38(42)44-35-28-25-23-26-29-35)34-30-36(40(2,3)4)39(43)37(31-34)41(5,6)7/h23,25-26,28-31,33,43H,8-22,24,27,32H2,1-7H3
InChIKeyUGTWTCKBQUCONI-UHFFFAOYSA-N
XLogP12.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.98
LogP ≤ 512.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate 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

3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
CID 118862170
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)nonadecanoic acid
CID 118862129
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid
CID 118862147
phenyl 3-methylundecanoate
CID 175110466
3-(3,5-ditert-butyl-4-hydroxyphenyl)-9-hydroxynonanoic acid
CID 118452560
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
phenyl 3-ethylpentadecanoate
CID 70007424
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)octadecyl propanoate
CID 175577353
methyl 3-phenylundecanoate
CID 608715
phenyl 4-hexyldodecanoate
CID 130176668
phenyl 3-hydroxyheptanoate
CID 174418768

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate?
The IUPAC name of phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate (CID 57302097) is phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate.
What is the SMILES notation for phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate?
The canonical SMILES for phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate is CCCCCCCCCCCCCCCCCCC(CC(=O)Oc1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate?
The InChIKey is UGTWTCKBQUCONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27-33(32-38(42)44-35-28-25-23-26-29-35)34-30-36(40(2,3)4)39(43)37(31-34)41(5,6)7/h23,25-26,28-31,33,43H,8-22,24,27,32H2,1-7H3.
What are the key properties of phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate?
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate has a molecular weight of 606.98 g/mol, XLogP of 12.72, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate is sourced from PubChem (CID 57302097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).