bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate

C40H56O8 — CID 69156203

IUPACbis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate
SMILESCCOC(=O)CC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(CC(=O)OCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C40H56O8/c1-3-45-33(41)20-39(29-8-23-5-24(10-29)11-30(39)9-23)47-35(43)37-16-27-7-28(17-37)19-38(18-27,22-37)36(44)48-40(21-34(42)46-4-2)31-12-25-6-26(14-31)15-32(40)13-25/h23-32H,3-22H2,1-2H3
InChIKeyCISQOSNWNUTJTI-UHFFFAOYSA-N
MW664.88 g/mol
LogP6.96
Rot. Bonds10

About bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate

bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate (PubChem CID 69156203) has the molecular formula C40H56O8 and a molecular weight of 664.88 g/mol. Its IUPAC name is bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate
PubChem CID69156203
Molecular FormulaC40H56O8
Molecular Weight664.88 g/mol
Exact Mass664.40
IUPAC Namebis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate
SMILESCCOC(=O)CC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(CC(=O)OCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C40H56O8/c1-3-45-33(41)20-39(29-8-23-5-24(10-29)11-30(39)9-23)47-35(43)37-16-27-7-28(17-37)19-38(18-27,22-37)36(44)48-40(21-34(42)46-4-2)31-12-25-6-26(14-31)15-32(40)13-25/h23-32H,3-22H2,1-2H3
InChIKeyCISQOSNWNUTJTI-UHFFFAOYSA-N
XLogP6.96
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate?
The IUPAC name of bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate (CID 69156203) is bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate.
What is the SMILES notation for bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate?
The canonical SMILES for bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate is CCOC(=O)CC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(CC(=O)OCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate?
The InChIKey is CISQOSNWNUTJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O8/c1-3-45-33(41)20-39(29-8-23-5-24(10-29)11-30(39)9-23)47-35(43)37-16-27-7-28(17-37)19-38(18-27,22-37)36(44)48-40(21-34(42)46-4-2)31-12-25-6-26(14-31)15-32(40)13-25/h23-32H,3-22H2,1-2H3.
What are the key properties of bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate?
bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate has a molecular weight of 664.88 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate is sourced from PubChem (CID 69156203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).