(3,5-ditert-butyl-4-hydroxyphenyl) octanoate

C22H36O3 — CID 90808029

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H36O3/c1-8-9-10-11-12-13-19(23)25-16-14-17(21(2,3)4)20(24)18(15-16)22(5,6)7/h14-15,24H,8-13H2,1-7H3
InChIKeyRAXTXLLXGDIQKL-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.25
Rot. Bonds7

About (3,5-ditert-butyl-4-hydroxyphenyl) octanoate

(3,5-ditert-butyl-4-hydroxyphenyl) octanoate (PubChem CID 90808029) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl) octanoate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
PubChem CID90808029
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H36O3/c1-8-9-10-11-12-13-19(23)25-16-14-17(21(2,3)4)20(24)18(15-16)22(5,6)7/h14-15,24H,8-13H2,1-7H3
InChIKeyRAXTXLLXGDIQKL-UHFFFAOYSA-N
XLogP6.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.25
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-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
CID 175426052
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
2,3-bis[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethoxy]propyl octadecanoate
CID 87081826
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
(3,5-dihydroxyphenyl) pentanoate
CID 67920605
(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87998164

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) octanoate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) octanoate (CID 90808029) is (3,5-ditert-butyl-4-hydroxyphenyl) octanoate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl) octanoate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl) octanoate is CCCCCCCC(=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) octanoate?
The InChIKey is RAXTXLLXGDIQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-8-9-10-11-12-13-19(23)25-16-14-17(21(2,3)4)20(24)18(15-16)22(5,6)7/h14-15,24H,8-13H2,1-7H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl) octanoate?
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate has a molecular weight of 348.53 g/mol, XLogP of 6.25, 7 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) octanoate is sourced from PubChem (CID 90808029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).