3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate

C35H60O4 — CID 19613985

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H60O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(36)39-32(37)25-24-28-26-29(34(2,3)4)33(38)30(27-28)35(5,6)7/h26-27,38H,8-25H2,1-7H3
InChIKeyOTIXUKOCHKVWAL-UHFFFAOYSA-N
MW544.86 g/mol
LogP10.25
Rot. Bonds19

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate (PubChem CID 19613985) has the molecular formula C35H60O4 and a molecular weight of 544.86 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
PubChem CID19613985
Molecular FormulaC35H60O4
Molecular Weight544.86 g/mol
Exact Mass544.45
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H60O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(36)39-32(37)25-24-28-26-29(34(2,3)4)33(38)30(27-28)35(5,6)7/h26-27,38H,8-25H2,1-7H3
InChIKeyOTIXUKOCHKVWAL-UHFFFAOYSA-N
XLogP10.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
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
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium
CID 3487243

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate (CID 19613985) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate?
The InChIKey is OTIXUKOCHKVWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(36)39-32(37)25-24-28-26-29(34(2,3)4)33(38)30(27-28)35(5,6)7/h26-27,38H,8-25H2,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate?
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate has a molecular weight of 544.86 g/mol, XLogP of 10.25, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate is sourced from PubChem (CID 19613985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).