(3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate

C23H36O3 — CID 90121137

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate
SMILESCC1CCC(CC(=O)Oc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C23H36O3/c1-15-8-10-16(11-9-15)12-20(24)26-17-13-18(22(2,3)4)21(25)19(14-17)23(5,6)7/h13-16,25H,8-12H2,1-7H3
InChIKeyKEKOJKKENWEJLP-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.11
Rot. Bonds3

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

(3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate (PubChem CID 90121137) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate
PubChem CID90121137
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate
SMILESCC1CCC(CC(=O)Oc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C23H36O3/c1-15-8-10-16(11-9-15)12-20(24)26-17-13-18(22(2,3)4)21(25)19(14-17)23(5,6)7/h13-16,25H,8-12H2,1-7H3
InChIKeyKEKOJKKENWEJLP-UHFFFAOYSA-N
XLogP6.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.11
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 (3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate (CID 90121137) is (3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate is CC1CCC(CC(=O)Oc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate?
The InChIKey is KEKOJKKENWEJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-15-8-10-16(11-9-15)12-20(24)26-17-13-18(22(2,3)4)21(25)19(14-17)23(5,6)7/h13-16,25H,8-12H2,1-7H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate?
(3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate has a molecular weight of 360.54 g/mol, XLogP of 6.11, 3 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-(4-methylcyclohexyl)acetate is sourced from PubChem (CID 90121137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).