[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate

C23H30O5 — CID 67855843

IUPAC[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(O)C(C(C)(C)C)=CC(C(=O)c2ccccc2O)=CC1C(C)(C)C
InChIInChI=1S/C23H30O5/c1-14(24)28-23(27)18(21(2,3)4)12-15(13-19(23)22(5,6)7)20(26)16-10-8-9-11-17(16)25/h8-13,18,25,27H,1-7H3
InChIKeyXSWZBZXAXHRSRH-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.40
Rot. Bonds3

About [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate

[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate (PubChem CID 67855843) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate
PubChem CID67855843
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(O)C(C(C)(C)C)=CC(C(=O)c2ccccc2O)=CC1C(C)(C)C
InChIInChI=1S/C23H30O5/c1-14(24)28-23(27)18(21(2,3)4)12-15(13-19(23)22(5,6)7)20(26)16-10-8-9-11-17(16)25/h8-13,18,25,27H,1-7H3
InChIKeyXSWZBZXAXHRSRH-UHFFFAOYSA-N
XLogP4.40
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl Salicylate
CID 4133
Homosalate
CID 8362
2-Ethylhexyl salicylate
CID 8364
Ethyl Salicylate
CID 8365
Menthyl Salicylate
CID 20055232
Butyl salicylate
CID 16330
Isoamyl salicylate
CID 6874
Hexyl Salicylate
CID 22629
Isobutyl salicylate
CID 6873
Amyl Salicylate
CID 16299
((Z)-Hex-3-Enyl) 2-Hydroxybenzoate
CID 5371102
Propyl salicylate
CID 69092

Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate (CID 67855843) is [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate is CC(=O)OC1(O)C(C(C)(C)C)=CC(C(=O)c2ccccc2O)=CC1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is XSWZBZXAXHRSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-14(24)28-23(27)18(21(2,3)4)12-15(13-19(23)22(5,6)7)20(26)16-10-8-9-11-17(16)25/h8-13,18,25,27H,1-7H3.
What are the key properties of [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate?
[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 386.49 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 67855843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).