(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate

C25H42O3 — CID 86734281

IUPAC(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C25H42O3/c1-7-8-9-10-11-12-13-14-15-16-23(26)28-18-21-19(2)17-22(25(4,5)6)24(27)20(21)3/h17,27H,7-16,18H2,1-6H3
InChIKeyILXBUAFUQFTHIJ-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.27
Rot. Bonds12

About (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate (PubChem CID 86734281) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate.

Molecular Properties

Compound Name(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
PubChem CID86734281
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C25H42O3/c1-7-8-9-10-11-12-13-14-15-16-23(26)28-18-21-19(2)17-22(25(4,5)6)24(27)20(21)3/h17,27H,7-16,18H2,1-6H3
InChIKeyILXBUAFUQFTHIJ-UHFFFAOYSA-N
XLogP7.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.27
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

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
CID 140981053
3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid
CID 150886598
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate
CID 22766610
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
CID 87674827
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
CID 174952166
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate?
The IUPAC name of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate (CID 86734281) is (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate.
What is the SMILES notation for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate?
The canonical SMILES for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate is CCCCCCCCCCCC(=O)OCc1c(C)cc(C(C)(C)C)c(O)c1C.
What is the InChIKey of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate?
The InChIKey is ILXBUAFUQFTHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-7-8-9-10-11-12-13-14-15-16-23(26)28-18-21-19(2)17-22(25(4,5)6)24(27)20(21)3/h17,27H,7-16,18H2,1-6H3.
What are the key properties of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate?
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate has a molecular weight of 390.61 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate is sourced from PubChem (CID 86734281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).