tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

C28H48O3 — CID 118862021

IUPACtetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H48O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-31-26(29)19-18-24-21-23(2)27(30)25(22-24)28(3,4)5/h21-22,30H,6-20H2,1-5H3
InChIKeyGJVHULWSCHIFEX-UHFFFAOYSA-N
MW432.69 g/mol
LogP8.18
Rot. Bonds16

About tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (PubChem CID 118862021) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

Compound Nametetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
PubChem CID118862021
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Nametetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H48O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-31-26(29)19-18-24-21-23(2)27(30)25(22-24)28(3,4)5/h21-22,30H,6-20H2,1-5H3
InChIKeyGJVHULWSCHIFEX-UHFFFAOYSA-N
XLogP8.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 58.18
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

methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159586009
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate
CID 22766610
2-[3-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58260457

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The IUPAC name of tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (CID 118862021) is tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.
What is the SMILES notation for tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The canonical SMILES for tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is CCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The InChIKey is GJVHULWSCHIFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-31-26(29)19-18-24-21-23(2)27(30)25(22-24)28(3,4)5/h21-22,30H,6-20H2,1-5H3.
What are the key properties of tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate has a molecular weight of 432.69 g/mol, XLogP of 8.18, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 118862021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).