octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate

C38H68O3 — CID 88663662

IUPACoctadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CCCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C38H68O3/c1-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-41-36(40)32(27-12-10-2)31-29-33(37(3,4)5)35(39)34(30-31)38(6,7)8/h29-30,32,39H,9-28H2,1-8H3
InChIKeyVLMIRMCDXMGHSA-UHFFFAOYSA-N
MW572.96 g/mol
LogP12.07
Rot. Bonds22

About octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate

octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate (PubChem CID 88663662) has the molecular formula C38H68O3 and a molecular weight of 572.96 g/mol. Its IUPAC name is octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate.

Molecular Properties

Compound Nameoctadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
PubChem CID88663662
Molecular FormulaC38H68O3
Molecular Weight572.96 g/mol
Exact Mass572.52
IUPAC Nameoctadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CCCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C38H68O3/c1-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-41-36(40)32(27-12-10-2)31-29-33(37(3,4)5)35(39)34(30-31)38(6,7)8/h29-30,32,39H,9-28H2,1-8H3
InChIKeyVLMIRMCDXMGHSA-UHFFFAOYSA-N
XLogP12.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.96
LogP ≤ 512.07
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

heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 87147637
dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 152708810
heptyl 2-phenylhexanoate
CID 67351180
2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
CID 141354914
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate?
The IUPAC name of octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate (CID 88663662) is octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate.
What is the SMILES notation for octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate?
The canonical SMILES for octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(CCCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate?
The InChIKey is VLMIRMCDXMGHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O3/c1-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-41-36(40)32(27-12-10-2)31-29-33(37(3,4)5)35(39)34(30-31)38(6,7)8/h29-30,32,39H,9-28H2,1-8H3.
What are the key properties of octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate?
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate has a molecular weight of 572.96 g/mol, XLogP of 12.07, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate is sourced from PubChem (CID 88663662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).