hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate

C56H102O12 — CID 130208588

IUPAChexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate
SMILESCCC(C)(C)OC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC
InChIInChI=1S/C56H102O12/c1-27-46(10,11)63-39(57)45(8,9)34-53(23,41(59)65-48(14,15)29-3)36-55(25,43(61)67-50(18,19)31-5)38-56(26,44(62)68-51(20,21)32-6)37-54(24,42(60)66-49(16,17)30-4)35-52(22,33-7)40(58)64-47(12,13)28-2/h27-38H2,1-26H3
InChIKeyQPAWZVTXAAYVDR-UHFFFAOYSA-N
MW967.42 g/mol
LogP13.80
Rot. Bonds29

About hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate

hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate (PubChem CID 130208588) has the molecular formula C56H102O12 and a molecular weight of 967.42 g/mol. Its IUPAC name is hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate.

Molecular Properties

Compound Namehexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate
PubChem CID130208588
Molecular FormulaC56H102O12
Molecular Weight967.42 g/mol
Exact Mass966.74
IUPAC Namehexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate
SMILESCCC(C)(C)OC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC
InChIInChI=1S/C56H102O12/c1-27-46(10,11)63-39(57)45(8,9)34-53(23,41(59)65-48(14,15)29-3)36-55(25,43(61)67-50(18,19)31-5)38-56(26,44(62)68-51(20,21)32-6)37-54(24,42(60)66-49(16,17)30-4)35-52(22,33-7)40(58)64-47(12,13)28-2/h27-38H2,1-26H3
InChIKeyQPAWZVTXAAYVDR-UHFFFAOYSA-N
XLogP13.80
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.42
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate?
The IUPAC name of hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate (CID 130208588) is hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate.
What is the SMILES notation for hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate?
The canonical SMILES for hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate is CCC(C)(C)OC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC)C(=O)OC(C)(C)CC.
What is the InChIKey of hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate?
The InChIKey is QPAWZVTXAAYVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H102O12/c1-27-46(10,11)63-39(57)45(8,9)34-53(23,41(59)65-48(14,15)29-3)36-55(25,43(61)67-50(18,19)31-5)38-56(26,44(62)68-51(20,21)32-6)37-54(24,42(60)66-49(16,17)30-4)35-52(22,33-7)40(58)64-47(12,13)28-2/h27-38H2,1-26H3.
What are the key properties of hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate?
hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate has a molecular weight of 967.42 g/mol, XLogP of 13.80, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate is sourced from PubChem (CID 130208588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).