[2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate

C24H36O3 — CID 10894037

IUPAC[2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(O)c(C=C2CCCCCC2)c1C(C)(C)C
InChIInChI=1S/C24H36O3/c1-16(25)27-22-19(23(2,3)4)15-20(26)18(21(22)24(5,6)7)14-17-12-10-8-9-11-13-17/h14-15,26H,8-13H2,1-7H3
InChIKeyWPCZGJWBRXROSL-UHFFFAOYSA-N
MW372.55 g/mol
LogP6.65
Rot. Bonds2

About [2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate

[2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate (PubChem CID 10894037) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is [2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate
PubChem CID10894037
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name[2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(O)c(C=C2CCCCCC2)c1C(C)(C)C
InChIInChI=1S/C24H36O3/c1-16(25)27-22-19(23(2,3)4)15-20(26)18(21(22)24(5,6)7)14-17-12-10-8-9-11-13-17/h14-15,26H,8-13H2,1-7H3
InChIKeyWPCZGJWBRXROSL-UHFFFAOYSA-N
XLogP6.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate?
The IUPAC name of [2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate (CID 10894037) is [2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate.
What is the SMILES notation for [2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate?
The canonical SMILES for [2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(O)c(C=C2CCCCCC2)c1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate?
The InChIKey is WPCZGJWBRXROSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3/c1-16(25)27-22-19(23(2,3)4)15-20(26)18(21(22)24(5,6)7)14-17-12-10-8-9-11-13-17/h14-15,26H,8-13H2,1-7H3.
What are the key properties of [2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate?
[2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate has a molecular weight of 372.55 g/mol, XLogP of 6.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate is sourced from PubChem (CID 10894037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).