10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate

C28H48O3 — CID 54498839

IUPAC10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
SMILESCC(C)CCCCCCCCCOC(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H48O3/c1-21(2)16-14-12-10-9-11-13-15-17-31-25(29)20-22-18-23(27(3,4)5)26(30)24(19-22)28(6,7)8/h18-19,21,30H,9-17,20H2,1-8H3
InChIKeyYBAAEUMXEKZSIK-UHFFFAOYSA-N
MW432.69 g/mol
LogP7.85
Rot. Bonds12

About 10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate

10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate (PubChem CID 54498839) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
PubChem CID54498839
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
SMILESCC(C)CCCCCCCCCOC(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H48O3/c1-21(2)16-14-12-10-9-11-13-15-17-31-25(29)20-22-18-23(27(3,4)5)26(30)24(19-22)28(6,7)8/h18-19,21,30H,9-17,20H2,1-8H3
InChIKeyYBAAEUMXEKZSIK-UHFFFAOYSA-N
XLogP7.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.85
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

6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54265100
2,6-ditert-butyl-4-(7-methyloctoxymethyl)phenol
CID 139750570
2,6-ditert-butylphenol;6-methylheptyl propanoate
CID 175093324
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 54074371
10-[2-[4-hydroxy-3-(2-methylbutan-2-yl)-5-propan-2-ylphenyl]acetyl]oxydecyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)-5-propan-2-ylphenyl]acetate
CID 22133492
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
dioctyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 141134272
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522

Frequently Asked Questions

What is the IUPAC name of 10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
The IUPAC name of 10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate (CID 54498839) is 10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate.
What is the SMILES notation for 10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
The canonical SMILES for 10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate is CC(C)CCCCCCCCCOC(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
The InChIKey is YBAAEUMXEKZSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-21(2)16-14-12-10-9-11-13-15-17-31-25(29)20-22-18-23(27(3,4)5)26(30)24(19-22)28(6,7)8/h18-19,21,30H,9-17,20H2,1-8H3.
What are the key properties of 10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate has a molecular weight of 432.69 g/mol, XLogP of 7.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate is sourced from PubChem (CID 54498839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).