3,5-ditert-butyl-4-hexanoyloxybenzoic acid

C21H32O4 — CID 18955837

IUPAC3,5-ditert-butyl-4-hexanoyloxybenzoic acid
SMILESCCCCCC(=O)Oc1c(C(C)(C)C)cc(C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C21H32O4/c1-8-9-10-11-17(22)25-18-15(20(2,3)4)12-14(19(23)24)13-16(18)21(5,6)7/h12-13H,8-11H2,1-7H3,(H,23,24)
InChIKeyJSSZBUWHYSABIY-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.47
Rot. Bonds6

About 3,5-ditert-butyl-4-hexanoyloxybenzoic acid

3,5-ditert-butyl-4-hexanoyloxybenzoic acid (PubChem CID 18955837) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hexanoyloxybenzoic acid.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hexanoyloxybenzoic acid
PubChem CID18955837
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name3,5-ditert-butyl-4-hexanoyloxybenzoic acid
SMILESCCCCCC(=O)Oc1c(C(C)(C)C)cc(C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C21H32O4/c1-8-9-10-11-17(22)25-18-15(20(2,3)4)12-14(19(23)24)13-16(18)21(5,6)7/h12-13H,8-11H2,1-7H3,(H,23,24)
InChIKeyJSSZBUWHYSABIY-UHFFFAOYSA-N
XLogP5.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.47
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

(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
CID 175426052
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
2-decanoyloxy-3,5-bis(2,4,4-trimethylpentan-2-yl)benzoic acid
CID 18955838
5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid
CID 25095085
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hexanoyloxybenzoic acid?
The IUPAC name of 3,5-ditert-butyl-4-hexanoyloxybenzoic acid (CID 18955837) is 3,5-ditert-butyl-4-hexanoyloxybenzoic acid.
What is the SMILES notation for 3,5-ditert-butyl-4-hexanoyloxybenzoic acid?
The canonical SMILES for 3,5-ditert-butyl-4-hexanoyloxybenzoic acid is CCCCCC(=O)Oc1c(C(C)(C)C)cc(C(=O)O)cc1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-hexanoyloxybenzoic acid?
The InChIKey is JSSZBUWHYSABIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-8-9-10-11-17(22)25-18-15(20(2,3)4)12-14(19(23)24)13-16(18)21(5,6)7/h12-13H,8-11H2,1-7H3,(H,23,24).
What are the key properties of 3,5-ditert-butyl-4-hexanoyloxybenzoic acid?
3,5-ditert-butyl-4-hexanoyloxybenzoic acid has a molecular weight of 348.48 g/mol, XLogP of 5.47, 6 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-hexanoyloxybenzoic acid is sourced from PubChem (CID 18955837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).