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

C42H64O4 — CID 69156202

IUPACbis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate
SMILESCCCCCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(CCCCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C42H64O4/c1-3-5-7-9-41(33-14-27-11-28(16-33)17-34(41)15-27)45-37(43)39-22-31-13-32(23-39)25-40(24-31,26-39)38(44)46-42(10-8-6-4-2)35-18-29-12-30(20-35)21-36(42)19-29/h27-36H,3-26H2,1-2H3
InChIKeyIMULZRJHRBRIKU-UHFFFAOYSA-N
MW632.97 g/mol
LogP10.21
Rot. Bonds12

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

bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate (PubChem CID 69156202) has the molecular formula C42H64O4 and a molecular weight of 632.97 g/mol. Its IUPAC name is bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate
PubChem CID69156202
Molecular FormulaC42H64O4
Molecular Weight632.97 g/mol
Exact Mass632.48
IUPAC Namebis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate
SMILESCCCCCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(CCCCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C42H64O4/c1-3-5-7-9-41(33-14-27-11-28(16-33)17-34(41)15-27)45-37(43)39-22-31-13-32(23-39)25-40(24-31,26-39)38(44)46-42(10-8-6-4-2)35-18-29-12-30(20-35)21-36(42)19-29/h27-36H,3-26H2,1-2H3
InChIKeyIMULZRJHRBRIKU-UHFFFAOYSA-N
XLogP10.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.97
LogP ≤ 510.21
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-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate?
The IUPAC name of bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate (CID 69156202) is bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate?
The canonical SMILES for bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate is CCCCCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(CCCCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate?
The InChIKey is IMULZRJHRBRIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O4/c1-3-5-7-9-41(33-14-27-11-28(16-33)17-34(41)15-27)45-37(43)39-22-31-13-32(23-39)25-40(24-31,26-39)38(44)46-42(10-8-6-4-2)35-18-29-12-30(20-35)21-36(42)19-29/h27-36H,3-26H2,1-2H3.
What are the key properties of bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate?
bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate has a molecular weight of 632.97 g/mol, XLogP of 10.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate is sourced from PubChem (CID 69156202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).