(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate

C24H40O3 — CID 175259440

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H40O3/c1-9-11-12-13-14-17(10-2)22(26)27-18-15-19(23(3,4)5)21(25)20(16-18)24(6,7)8/h15-17,25H,9-14H2,1-8H3
InChIKeyIVLBDEYMIZTLJO-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.89
Rot. Bonds8

About (3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate

(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate (PubChem CID 175259440) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
PubChem CID175259440
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H40O3/c1-9-11-12-13-14-17(10-2)22(26)27-18-15-19(23(3,4)5)21(25)20(16-18)24(6,7)8/h15-17,25H,9-14H2,1-8H3
InChIKeyIVLBDEYMIZTLJO-UHFFFAOYSA-N
XLogP6.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.89
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-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate
CID 177246646
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
phenyl 2-ethyloctanoate
CID 54211656
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate
CID 88750299
[3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate
CID 177246749
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate
CID 87876925
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate (CID 175259440) is (3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate is CCCCCCC(CC)C(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate?
The InChIKey is IVLBDEYMIZTLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-9-11-12-13-14-17(10-2)22(26)27-18-15-19(23(3,4)5)21(25)20(16-18)24(6,7)8/h15-17,25H,9-14H2,1-8H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate?
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate has a molecular weight of 376.58 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate is sourced from PubChem (CID 175259440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).