2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate

C38H68O3 — CID 174888546

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate
SMILESCCCCCCCCCCCCCCCCCCC(C)(OC(=O)C(C)C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C38H68O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(10,41-35(40)30(2)3)31-28-32(36(4,5)6)34(39)33(29-31)37(7,8)9/h28-30,39H,11-27H2,1-10H3
InChIKeyLZQDTIKELSCGPW-UHFFFAOYSA-N
MW572.96 g/mol
LogP12.05
Rot. Bonds20

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate

2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate (PubChem CID 174888546) has the molecular formula C38H68O3 and a molecular weight of 572.96 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate
PubChem CID174888546
Molecular FormulaC38H68O3
Molecular Weight572.96 g/mol
Exact Mass572.52
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate
SMILESCCCCCCCCCCCCCCCCCCC(C)(OC(=O)C(C)C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C38H68O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(10,41-35(40)30(2)3)31-28-32(36(4,5)6)34(39)33(29-31)37(7,8)9/h28-30,39H,11-27H2,1-10H3
InChIKeyLZQDTIKELSCGPW-UHFFFAOYSA-N
XLogP12.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.96
LogP ≤ 512.05
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

23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid
CID 88736278
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-2-yl]phenol
CID 139825010
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 152708810
dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
CID 154273121
3-O-[2,2-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]octadecyl] 1-O-octadecyl propanedioate
CID 170597928
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate (CID 174888546) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate is CCCCCCCCCCCCCCCCCCC(C)(OC(=O)C(C)C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate?
The InChIKey is LZQDTIKELSCGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(10,41-35(40)30(2)3)31-28-32(36(4,5)6)34(39)33(29-31)37(7,8)9/h28-30,39H,11-27H2,1-10H3.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate?
2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate has a molecular weight of 572.96 g/mol, XLogP of 12.05, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate is sourced from PubChem (CID 174888546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).