(2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate

C87H140O10 — CID 162136911

About (2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate

(2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate (PubChem CID 162136911) has the molecular formula C87H140O10 and a molecular weight of 1346.07 g/mol. Its IUPAC name is (2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate
• PubChem CID: 162136911
• Molecular Formula: C87H140O10
• Molecular Weight: 1346.07 g/mol
• Exact Mass: 1345.04
• IUPAC Name: (2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1C(C)CC(C)CC1C(C)(C)C.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)(C)C(=O)Oc1cc(C(C)C)cc(C(C)C)c1.CCC(C)(C)C(=O)Oc1ccc(C(C)(C)C)cc1.CCC(C)(C)C(=O)Oc1ccc(C(C)C)cc1
• InChI: InChI=1S/C20H32O2.C18H34O2.C18H28O2.C16H24O2.C15H22O2/c1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;1-9-18(7,8)16(19)20-15-13(3)10-12(2)11-14(15)17(4,5)6;1-8-18(6,7)17(19)20-16-10-14(12(2)3)9-15(11-16)13(4)5;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-6-15(4,5)14(16)17-13-9-7-12(8-10-13)11(2)3/h11-13H,10H2,1-9H3;12-15H,9-11H2,1-8H3;9-13H,8H2,1-7H3;8-11H,7H2,1-6H3;7-11H,6H2,1-5H3
• InChIKey: ZJKKPQXVWIAPSK-UHFFFAOYSA-N
• XLogP: 24.44
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1346.07
LogP ≤ 5	24.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate?

The IUPAC name of (2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate (CID 162136911) is (2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate.

What is the SMILES notation for (2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate?

The canonical SMILES for (2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(C)CC(C)CC1C(C)(C)C.CCC(C)(C)C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.CCC(C)(C)C(=O)Oc1cc(C(C)C)cc(C(C)C)c1.CCC(C)(C)C(=O)Oc1ccc(C(C)(C)C)cc1.CCC(C)(C)C(=O)Oc1ccc(C(C)C)cc1.

What is the InChIKey of (2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate?

The InChIKey is ZJKKPQXVWIAPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2.C18H34O2.C18H28O2.C16H24O2.C15H22O2/c1-10-20(8,9)17(21)22-16-12-14(18(2,3)4)11-15(13-16)19(5,6)7;1-9-18(7,8)16(19)20-15-13(3)10-12(2)11-14(15)17(4,5)6;1-8-18(6,7)17(19)20-16-10-14(12(2)3)9-15(11-16)13(4)5;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-6-15(4,5)14(16)17-13-9-7-12(8-10-13)11(2)3/h11-13H,10H2,1-9H3;12-15H,9-11H2,1-8H3;9-13H,8H2,1-7H3;8-11H,7H2,1-6H3;7-11H,6H2,1-5H3.

What are the key properties of (2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate?

(2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate has a molecular weight of 1346.07 g/mol, XLogP of 24.44, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-tert-butyl-4,6-dimethylcyclohexyl) 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate;[3,5-di(propan-2-yl)phenyl] 2,2-dimethylbutanoate;(4-propan-2-ylphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162136911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).