dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate

C29H50O3 — CID 152708810

IUPACdodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H50O3/c1-9-10-11-12-13-14-15-16-17-18-19-32-27(31)22(2)24-20-23(28(3,4)5)21-25(26(24)30)29(6,7)8/h20-22,30H,9-19H2,1-8H3
InChIKeyZTDWMUWXEOKBMS-UHFFFAOYSA-N
MW446.72 g/mol
LogP8.55
Rot. Bonds13

About dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate

dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate (PubChem CID 152708810) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namedodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
PubChem CID152708810
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Namedodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H50O3/c1-9-10-11-12-13-14-15-16-17-18-19-32-27(31)22(2)24-20-23(28(3,4)5)21-25(26(24)30)29(6,7)8/h20-22,30H,9-19H2,1-8H3
InChIKeyZTDWMUWXEOKBMS-UHFFFAOYSA-N
XLogP8.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 58.55
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
dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
CID 154273121
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 141414093
propyl 2-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)propanoate
CID 139652187
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
CID 141354914
2-(3,5-ditert-butyl-4-hydroxyphenyl)icosan-2-yl 2-methylpropanoate
CID 174888546
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate?
The IUPAC name of dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate (CID 152708810) is dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate.
What is the SMILES notation for dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate?
The canonical SMILES for dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate is CCCCCCCCCCCCOC(=O)C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate?
The InChIKey is ZTDWMUWXEOKBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-9-10-11-12-13-14-15-16-17-18-19-32-27(31)22(2)24-20-23(28(3,4)5)21-25(26(24)30)29(6,7)8/h20-22,30H,9-19H2,1-8H3.
What are the key properties of dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate?
dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate has a molecular weight of 446.72 g/mol, XLogP of 8.55, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 152708810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).