(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate

C26H44O3 — CID 174769524

IUPAC(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H44O3/c1-8-9-10-11-12-13-14-15-16-17-23(27)29-22-19-20(25(2,3)4)18-21(24(22)28)26(5,6)7/h18-19,28H,8-17H2,1-7H3
InChIKeyUBRBGSXKZHDHOL-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.81
Rot. Bonds11

About (3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate

(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate (PubChem CID 174769524) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is (3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate.

Molecular Properties

Compound Name(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
PubChem CID174769524
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H44O3/c1-8-9-10-11-12-13-14-15-16-17-23(27)29-22-19-20(25(2,3)4)18-21(24(22)28)26(5,6)7/h18-19,28H,8-17H2,1-7H3
InChIKeyUBRBGSXKZHDHOL-UHFFFAOYSA-N
XLogP7.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
CID 175426052
N-(3,5-ditert-butyl-2-hydroxyphenyl)hexanamide
CID 126701347
(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate
CID 175594196

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate?
The IUPAC name of (3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate (CID 174769524) is (3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate.
What is the SMILES notation for (3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate?
The canonical SMILES for (3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate is CCCCCCCCCCCC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of (3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate?
The InChIKey is UBRBGSXKZHDHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-8-9-10-11-12-13-14-15-16-17-23(27)29-22-19-20(25(2,3)4)18-21(24(22)28)26(5,6)7/h18-19,28H,8-17H2,1-7H3.
What are the key properties of (3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate?
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate has a molecular weight of 404.64 g/mol, XLogP of 7.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate is sourced from PubChem (CID 174769524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).