[3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate

C28H38O5 — CID 162200328

IUPAC[3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate
SMILESCCCCC(CC)COC(=O)CCc1cc(OC(=O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H38O5/c1-6-8-12-20(7-2)19-32-25(29)16-15-21-17-23(28(3,4)5)26(30)24(18-21)33-27(31)22-13-10-9-11-14-22/h9-11,13-14,17-18,20,30H,6-8,12,15-16,19H2,1-5H3
InChIKeyYUTKBORBBPORCN-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.60
Rot. Bonds11

About [3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate

[3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate (PubChem CID 162200328) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is [3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate.

Molecular Properties

Compound Name[3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate
PubChem CID162200328
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name[3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate
SMILESCCCCC(CC)COC(=O)CCc1cc(OC(=O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H38O5/c1-6-8-12-20(7-2)19-32-25(29)16-15-21-17-23(28(3,4)5)26(30)24(18-21)33-27(31)22-13-10-9-11-14-22/h9-11,13-14,17-18,20,30H,6-8,12,15-16,19H2,1-5H3
InChIKeyYUTKBORBBPORCN-UHFFFAOYSA-N
XLogP6.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 11486113
benzoic acid;2-ethylhexyl benzoate
CID 90214866
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxymethyl]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 170132828
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
CID 118967604
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
CID 140971201
bis(2-ethylhexyl) 2-benzylhexanedioate
CID 140633299
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate?
The IUPAC name of [3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate (CID 162200328) is [3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate.
What is the SMILES notation for [3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate?
The canonical SMILES for [3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate is CCCCC(CC)COC(=O)CCc1cc(OC(=O)c2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate?
The InChIKey is YUTKBORBBPORCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-6-8-12-20(7-2)19-32-25(29)16-15-21-17-23(28(3,4)5)26(30)24(18-21)33-27(31)22-13-10-9-11-14-22/h9-11,13-14,17-18,20,30H,6-8,12,15-16,19H2,1-5H3.
What are the key properties of [3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate?
[3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate has a molecular weight of 454.61 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-5-[3-(2-ethylhexoxy)-3-oxopropyl]-2-hydroxyphenyl] benzoate is sourced from PubChem (CID 162200328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).