pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate

C30H52O3 — CID 118862212

IUPACpentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCc1cc(CC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H52O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-33-28(31)21-20-25-23-26(7-2)29(32)27(24-25)30(3,4)5/h23-24,32H,6-22H2,1-5H3
InChIKeyVTELZESWLBNFOC-UHFFFAOYSA-N
MW460.74 g/mol
LogP8.82
Rot. Bonds18

About pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate

pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate (PubChem CID 118862212) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namepentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
PubChem CID118862212
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Namepentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCc1cc(CC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H52O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-33-28(31)21-20-25-23-26(7-2)29(32)27(24-25)30(3,4)5/h23-24,32H,6-22H2,1-5H3
InChIKeyVTELZESWLBNFOC-UHFFFAOYSA-N
XLogP8.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 156861639
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
3-[dimethoxy(methyl)silyl]propyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 155766031
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
CID 140971201
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149

Frequently Asked Questions

What is the IUPAC name of pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate?
The IUPAC name of pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate (CID 118862212) is pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate is CCCCCCCCCCCCCCCOC(=O)CCc1cc(CC)c(O)c(C(C)(C)C)c1.
What is the InChIKey of pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate?
The InChIKey is VTELZESWLBNFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-33-28(31)21-20-25-23-26(7-2)29(32)27(24-25)30(3,4)5/h23-24,32H,6-22H2,1-5H3.
What are the key properties of pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate?
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate has a molecular weight of 460.74 g/mol, XLogP of 8.82, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 118862212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).