octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol

C31H48O4 — CID 158452826

IUPACoctyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
SMILESCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Oc1ccccc1
InChIInChI=1S/C25H42O3.C6H6O/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7;7-6-4-2-1-3-5-6/h17-18,27H,8-16H2,1-7H3;1-5,7H
InChIKeyHEEZWOPHBKEWOF-UHFFFAOYSA-N
MW484.72 g/mol
LogP8.22
Rot. Bonds10

About octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol

octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol (PubChem CID 158452826) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol.

Molecular Properties

Compound Nameoctyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
PubChem CID158452826
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Nameoctyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
SMILESCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Oc1ccccc1
InChIInChI=1S/C25H42O3.C6H6O/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7;7-6-4-2-1-3-5-6/h17-18,27H,8-16H2,1-7H3;1-5,7H
InChIKeyHEEZWOPHBKEWOF-UHFFFAOYSA-N
XLogP8.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
CID 140971201
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
CID 22360656
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 175807433
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177

Frequently Asked Questions

What is the IUPAC name of octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol?
The IUPAC name of octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol (CID 158452826) is octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol.
What is the SMILES notation for octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol?
The canonical SMILES for octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol is CCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Oc1ccccc1.
What is the InChIKey of octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol?
The InChIKey is HEEZWOPHBKEWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3.C6H6O/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7;7-6-4-2-1-3-5-6/h17-18,27H,8-16H2,1-7H3;1-5,7H.
What are the key properties of octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol?
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol has a molecular weight of 484.72 g/mol, XLogP of 8.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol is sourced from PubChem (CID 158452826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).