11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C30H52O3 — CID 87128916

IUPAC11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)CCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H52O3/c1-23(2)17-15-13-11-9-10-12-14-16-20-33-27(31)19-18-24-21-25(29(3,4)5)28(32)26(22-24)30(6,7)8/h21-23,32H,9-20H2,1-8H3
InChIKeyOLGBEZPVDGIRFI-UHFFFAOYSA-N
MW460.74 g/mol
LogP8.63
Rot. Bonds14

About 11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 87128916) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is 11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID87128916
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)CCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H52O3/c1-23(2)17-15-13-11-9-10-12-14-16-20-33-27(31)19-18-24-21-25(29(3,4)5)28(32)26(22-24)30(6,7)8/h21-23,32H,9-20H2,1-8H3
InChIKeyOLGBEZPVDGIRFI-UHFFFAOYSA-N
XLogP8.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 58.63
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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Frequently Asked Questions

What is the IUPAC name of 11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 87128916) is 11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)CCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is OLGBEZPVDGIRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O3/c1-23(2)17-15-13-11-9-10-12-14-16-20-33-27(31)19-18-24-21-25(29(3,4)5)28(32)26(22-24)30(6,7)8/h21-23,32H,9-20H2,1-8H3.
What are the key properties of 11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 460.74 g/mol, XLogP of 8.63, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyldodecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 87128916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).