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

C41H68O4 — CID 22445844

IUPACoctadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Oc1ccccc1
InChIInChI=1S/C35H62O3.C6H6O/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7;7-6-4-2-1-3-5-6/h27-28,37H,8-26H2,1-7H3;1-5,7H
InChIKeyWOOJHFADAWFQOY-UHFFFAOYSA-N
MW624.99 g/mol
LogP12.12
Rot. Bonds20

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

octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol (PubChem CID 22445844) has the molecular formula C41H68O4 and a molecular weight of 624.99 g/mol. Its IUPAC name is octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol.

Molecular Properties

Compound Nameoctadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
PubChem CID22445844
Molecular FormulaC41H68O4
Molecular Weight624.99 g/mol
Exact Mass624.51
IUPAC Nameoctadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Oc1ccccc1
InChIInChI=1S/C35H62O3.C6H6O/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7;7-6-4-2-1-3-5-6/h27-28,37H,8-26H2,1-7H3;1-5,7H
InChIKeyWOOJHFADAWFQOY-UHFFFAOYSA-N
XLogP12.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.99
LogP ≤ 512.12
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

octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
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 octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol?
The IUPAC name of octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol (CID 22445844) is octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol.
What is the SMILES notation for octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol?
The canonical SMILES for octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Oc1ccccc1.
What is the InChIKey of octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol?
The InChIKey is WOOJHFADAWFQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3.C6H6O/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7;7-6-4-2-1-3-5-6/h27-28,37H,8-26H2,1-7H3;1-5,7H.
What are the key properties of octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol?
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol has a molecular weight of 624.99 g/mol, XLogP of 12.12, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol is sourced from PubChem (CID 22445844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).