2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate

C36H61NO5 — CID 54176285

IUPAC2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCN(CCO)C(=O)CCc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H61NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(40)42-27-25-37(24-26-38)33(39)23-22-31-28-30(2)35(41)32(29-31)36(3,4)5/h13-14,28-29,38,41H,6-12,15-27H2,1-5H3
InChIKeyOYOYAZSFZWHJAP-UHFFFAOYSA-N
MW587.89 g/mol
LogP8.33
Rot. Bonds23

About 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate

2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate (PubChem CID 54176285) has the molecular formula C36H61NO5 and a molecular weight of 587.89 g/mol. Its IUPAC name is 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate.

Molecular Properties

Compound Name2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
PubChem CID54176285
Molecular FormulaC36H61NO5
Molecular Weight587.89 g/mol
Exact Mass587.45
IUPAC Name2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCN(CCO)C(=O)CCc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H61NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(40)42-27-25-37(24-26-38)33(39)23-22-31-28-30(2)35(41)32(29-31)36(3,4)5/h13-14,28-29,38,41H,6-12,15-27H2,1-5H3
InChIKeyOYOYAZSFZWHJAP-UHFFFAOYSA-N
XLogP8.33
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.89
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate
CID 22766610
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
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
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
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503
2-[2-hydroxyethyl(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate;hydrochloride
CID 173188784

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate?
The IUPAC name of 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate (CID 54176285) is 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate.
What is the SMILES notation for 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate?
The canonical SMILES for 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCCN(CCO)C(=O)CCc1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate?
The InChIKey is OYOYAZSFZWHJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(40)42-27-25-37(24-26-38)33(39)23-22-31-28-30(2)35(41)32(29-31)36(3,4)5/h13-14,28-29,38,41H,6-12,15-27H2,1-5H3.
What are the key properties of 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate?
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate has a molecular weight of 587.89 g/mol, XLogP of 8.33, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate is sourced from PubChem (CID 54176285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).