(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate

C22H34O2 — CID 11809687

IUPAC(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C2CCCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C22H34O2/c1-15-13-17(21(2,3)4)19(18(14-15)22(5,6)7)24-20(23)16-11-9-8-10-12-16/h13-14,16H,8-12H2,1-7H3
InChIKeyNEGBPXCYXULQGI-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.08
Rot. Bonds2

About (2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate

(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate (PubChem CID 11809687) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate
PubChem CID11809687
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C2CCCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C22H34O2/c1-15-13-17(21(2,3)4)19(18(14-15)22(5,6)7)24-20(23)16-11-9-8-10-12-16/h13-14,16H,8-12H2,1-7H3
InChIKeyNEGBPXCYXULQGI-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-4-methylphenyl) cyclohexanecarboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate (CID 11809687) is (2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate is Cc1cc(C(C)(C)C)c(OC(=O)C2CCCCC2)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate?
The InChIKey is NEGBPXCYXULQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-15-13-17(21(2,3)4)19(18(14-15)22(5,6)7)24-20(23)16-11-9-8-10-12-16/h13-14,16H,8-12H2,1-7H3.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate?
(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate has a molecular weight of 330.51 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate is sourced from PubChem (CID 11809687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).