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

C53H98O4 — CID 141354914

IUPACoctadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H98O4/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-56-49(45-46-43-47(52(3,4)5)50(54)48(44-46)53(6,7)8)51(55)57-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44,49,54H,9-42,45H2,1-8H3
InChIKeyNWBTYWXFSRANMG-UHFFFAOYSA-N
MW799.36 g/mol
LogP16.98
Rot. Bonds38

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

octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate (PubChem CID 141354914) has the molecular formula C53H98O4 and a molecular weight of 799.36 g/mol. Its IUPAC name is octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate.

Molecular Properties

Compound Nameoctadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
PubChem CID141354914
Molecular FormulaC53H98O4
Molecular Weight799.36 g/mol
Exact Mass798.75
IUPAC Nameoctadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H98O4/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-56-49(45-46-43-47(52(3,4)5)50(54)48(44-46)53(6,7)8)51(55)57-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44,49,54H,9-42,45H2,1-8H3
InChIKeyNWBTYWXFSRANMG-UHFFFAOYSA-N
XLogP16.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.36
LogP ≤ 516.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
CID 54222342
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
CID 154273121
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate?
The IUPAC name of octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate (CID 141354914) is octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate.
What is the SMILES notation for octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate?
The canonical SMILES for octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate?
The InChIKey is NWBTYWXFSRANMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H98O4/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-56-49(45-46-43-47(52(3,4)5)50(54)48(44-46)53(6,7)8)51(55)57-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44,49,54H,9-42,45H2,1-8H3.
What are the key properties of octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate?
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate has a molecular weight of 799.36 g/mol, XLogP of 16.98, 38 rotatable bonds, 1 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)-2-octadecoxypropanoate is sourced from PubChem (CID 141354914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).