tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate

C36H68O5 — CID 139615306

IUPACtert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate
SMILESCCCCCCCCC(CCCCCC)(C(=O)OC(C)(C)C)C(=O)C1(CCCCCCCC)OOC1CCCCC
InChIInChI=1S/C36H68O5/c1-8-12-16-19-21-25-29-35(28-24-18-14-10-3,33(38)39-34(5,6)7)32(37)36(30-26-22-20-17-13-9-2)31(40-41-36)27-23-15-11-4/h31H,8-30H2,1-7H3
InChIKeyYJSXWJNECBYMBH-UHFFFAOYSA-N
MW580.94 g/mol
LogP11.00
Rot. Bonds26

About tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate

tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate (PubChem CID 139615306) has the molecular formula C36H68O5 and a molecular weight of 580.94 g/mol. Its IUPAC name is tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate.

Molecular Properties

Compound Nametert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate
PubChem CID139615306
Molecular FormulaC36H68O5
Molecular Weight580.94 g/mol
Exact Mass580.51
IUPAC Nametert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate
SMILESCCCCCCCCC(CCCCCC)(C(=O)OC(C)(C)C)C(=O)C1(CCCCCCCC)OOC1CCCCC
InChIInChI=1S/C36H68O5/c1-8-12-16-19-21-25-29-35(28-24-18-14-10-3,33(38)39-34(5,6)7)32(37)36(30-26-22-20-17-13-9-2)31(40-41-36)27-23-15-11-4/h31H,8-30H2,1-7H3
InChIKeyYJSXWJNECBYMBH-UHFFFAOYSA-N
XLogP11.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.94
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate?
The IUPAC name of tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate (CID 139615306) is tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate.
What is the SMILES notation for tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate?
The canonical SMILES for tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate is CCCCCCCCC(CCCCCC)(C(=O)OC(C)(C)C)C(=O)C1(CCCCCCCC)OOC1CCCCC.
What is the InChIKey of tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate?
The InChIKey is YJSXWJNECBYMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O5/c1-8-12-16-19-21-25-29-35(28-24-18-14-10-3,33(38)39-34(5,6)7)32(37)36(30-26-22-20-17-13-9-2)31(40-41-36)27-23-15-11-4/h31H,8-30H2,1-7H3.
What are the key properties of tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate?
tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate has a molecular weight of 580.94 g/mol, XLogP of 11.00, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hexyl-2-(3-octyl-4-pentyldioxetane-3-carbonyl)decanoate is sourced from PubChem (CID 139615306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).