octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate

C34H60O3 — CID 87558990

IUPACoctadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)Cc1cc(C(C)(C)C)c(O)cc1C(C)(C)C
InChIInChI=1S/C34H60O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-32(36)26-28-25-30(34(5,6)7)31(35)27-29(28)33(2,3)4/h25,27,35H,8-24,26H2,1-7H3
InChIKeyHLGOKJNOFRFGEU-UHFFFAOYSA-N
MW516.85 g/mol
LogP10.33
Rot. Bonds19

About octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate

octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate (PubChem CID 87558990) has the molecular formula C34H60O3 and a molecular weight of 516.85 g/mol. Its IUPAC name is octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate.

Molecular Properties

Compound Nameoctadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
PubChem CID87558990
Molecular FormulaC34H60O3
Molecular Weight516.85 g/mol
Exact Mass516.45
IUPAC Nameoctadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)Cc1cc(C(C)(C)C)c(O)cc1C(C)(C)C
InChIInChI=1S/C34H60O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-32(36)26-28-25-30(34(5,6)7)31(35)27-29(28)33(2,3)4/h25,27,35H,8-24,26H2,1-7H3
InChIKeyHLGOKJNOFRFGEU-UHFFFAOYSA-N
XLogP10.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.85
LogP ≤ 510.33
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

dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
hexadecyl 2-[2,5-dihydroxy-4-(2-phenylpropan-2-yl)phenyl]acetate
CID 58625687
dodecyl 2-(3-tert-butyl-4-hydroxyphenoxy)acetate
CID 20717503
octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 151797851
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate
CID 174435371
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
hexadecyl 2-(3,5-dihydroxyphenyl)acetate
CID 155147414
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate?
The IUPAC name of octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate (CID 87558990) is octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate.
What is the SMILES notation for octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate?
The canonical SMILES for octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate is CCCCCCCCCCCCCCCCCCOC(=O)Cc1cc(C(C)(C)C)c(O)cc1C(C)(C)C.
What is the InChIKey of octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate?
The InChIKey is HLGOKJNOFRFGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-32(36)26-28-25-30(34(5,6)7)31(35)27-29(28)33(2,3)4/h25,27,35H,8-24,26H2,1-7H3.
What are the key properties of octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate?
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate has a molecular weight of 516.85 g/mol, XLogP of 10.33, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate is sourced from PubChem (CID 87558990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).