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

C48H76O4 — CID 69157016

IUPACbis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate
SMILESCCCCCCCCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(CCCCCCCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C48H76O4/c1-3-5-7-9-11-13-15-47(39-20-33-17-34(22-39)23-40(47)21-33)51-43(49)45-28-37-19-38(29-45)31-46(30-37,32-45)44(50)52-48(16-14-12-10-8-6-4-2)41-24-35-18-36(26-41)27-42(48)25-35/h33-42H,3-32H2,1-2H3
InChIKeyQHYRUDBSGHFKTA-UHFFFAOYSA-N
MW717.13 g/mol
LogP12.55
Rot. Bonds18

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

bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate (PubChem CID 69157016) has the molecular formula C48H76O4 and a molecular weight of 717.13 g/mol. Its IUPAC name is bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate
PubChem CID69157016
Molecular FormulaC48H76O4
Molecular Weight717.13 g/mol
Exact Mass716.57
IUPAC Namebis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate
SMILESCCCCCCCCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(CCCCCCCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C48H76O4/c1-3-5-7-9-11-13-15-47(39-20-33-17-34(22-39)23-40(47)21-33)51-43(49)45-28-37-19-38(29-45)31-46(30-37,32-45)44(50)52-48(16-14-12-10-8-6-4-2)41-24-35-18-36(26-41)27-42(48)25-35/h33-42H,3-32H2,1-2H3
InChIKeyQHYRUDBSGHFKTA-UHFFFAOYSA-N
XLogP12.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.13
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate?
The IUPAC name of bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate (CID 69157016) is bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate?
The canonical SMILES for bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate is CCCCCCCCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(CCCCCCCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate?
The InChIKey is QHYRUDBSGHFKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76O4/c1-3-5-7-9-11-13-15-47(39-20-33-17-34(22-39)23-40(47)21-33)51-43(49)45-28-37-19-38(29-45)31-46(30-37,32-45)44(50)52-48(16-14-12-10-8-6-4-2)41-24-35-18-36(26-41)27-42(48)25-35/h33-42H,3-32H2,1-2H3.
What are the key properties of bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate?
bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate has a molecular weight of 717.13 g/mol, XLogP of 12.55, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate is sourced from PubChem (CID 69157016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).