bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate

C44H68O4 — CID 69157393

IUPACbis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate
SMILESCCCCCCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(CCCCCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H68O4/c1-3-5-7-9-11-43(35-16-29-13-30(18-35)19-36(43)17-29)47-39(45)41-24-33-15-34(25-41)27-42(26-33,28-41)40(46)48-44(12-10-8-6-4-2)37-20-31-14-32(22-37)23-38(44)21-31/h29-38H,3-28H2,1-2H3
InChIKeyAGAOPIJTLOQSJN-UHFFFAOYSA-N
MW661.02 g/mol
LogP10.99
Rot. Bonds14

About bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate

bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate (PubChem CID 69157393) has the molecular formula C44H68O4 and a molecular weight of 661.02 g/mol. Its IUPAC name is bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate
PubChem CID69157393
Molecular FormulaC44H68O4
Molecular Weight661.02 g/mol
Exact Mass660.51
IUPAC Namebis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate
SMILESCCCCCCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(CCCCCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C44H68O4/c1-3-5-7-9-11-43(35-16-29-13-30(18-35)19-36(43)17-29)47-39(45)41-24-33-15-34(25-41)27-42(26-33,28-41)40(46)48-44(12-10-8-6-4-2)37-20-31-14-32(22-37)23-38(44)21-31/h29-38H,3-28H2,1-2H3
InChIKeyAGAOPIJTLOQSJN-UHFFFAOYSA-N
XLogP10.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.02
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate 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 bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate?
The IUPAC name of bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate (CID 69157393) is bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate?
The canonical SMILES for bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate is CCCCCCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(CCCCCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate?
The InChIKey is AGAOPIJTLOQSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68O4/c1-3-5-7-9-11-43(35-16-29-13-30(18-35)19-36(43)17-29)47-39(45)41-24-33-15-34(25-41)27-42(26-33,28-41)40(46)48-44(12-10-8-6-4-2)37-20-31-14-32(22-37)23-38(44)21-31/h29-38H,3-28H2,1-2H3.
What are the key properties of bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate?
bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate has a molecular weight of 661.02 g/mol, XLogP of 10.99, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate is sourced from PubChem (CID 69157393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).