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

C46H72O6 — CID 69156721

IUPACbis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate
SMILESCCCCCCOCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(COCCCCCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C46H72O6/c1-3-5-7-9-11-49-29-45(37-16-31-13-32(18-37)19-38(45)17-31)51-41(47)43-24-35-15-36(25-43)27-44(26-35,28-43)42(48)52-46(30-50-12-10-8-6-4-2)39-20-33-14-34(22-39)23-40(46)21-33/h31-40H,3-30H2,1-2H3
InChIKeyNCDZDJVXZPMNPD-UHFFFAOYSA-N
MW721.08 g/mol
LogP10.24
Rot. Bonds18

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

bis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate (PubChem CID 69156721) has the molecular formula C46H72O6 and a molecular weight of 721.08 g/mol. Its IUPAC name is bis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate
PubChem CID69156721
Molecular FormulaC46H72O6
Molecular Weight721.08 g/mol
Exact Mass720.53
IUPAC Namebis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate
SMILESCCCCCCOCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(COCCCCCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C46H72O6/c1-3-5-7-9-11-49-29-45(37-16-31-13-32(18-37)19-38(45)17-31)51-41(47)43-24-35-15-36(25-43)27-44(26-35,28-43)42(48)52-46(30-50-12-10-8-6-4-2)39-20-33-14-34(22-39)23-40(46)21-33/h31-40H,3-30H2,1-2H3
InChIKeyNCDZDJVXZPMNPD-UHFFFAOYSA-N
XLogP10.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.08
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69157016
bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69157393
bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69156202
bis[2-[(2-methylpropan-2-yl)oxymethyl]-2-adamantyl] adamantane-1,3-dicarboxylate
CID 69155533
bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate
CID 69156203
tridecyl adamantane-1-carboxylate
CID 585445
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352
1-(1-adamantyl)hexadecan-1-one
CID 68814604
1-(1-adamantyl)heptan-1-one
CID 12572511
[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate
CID 23528273
1-(3-methyl-1-adamantyl)nonan-1-one
CID 114966838
2-octyladamantan-2-ol
CID 22603447

Frequently Asked Questions

What is the IUPAC name of bis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate?
The IUPAC name of bis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate (CID 69156721) is bis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate.
What is the SMILES notation for bis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate?
The canonical SMILES for bis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate is CCCCCCOCC1(OC(=O)C23CC4CC(C2)CC(C(=O)OC2(COCCCCCC)C5CC6CC(C5)CC2C6)(C4)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of bis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate?
The InChIKey is NCDZDJVXZPMNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72O6/c1-3-5-7-9-11-49-29-45(37-16-31-13-32(18-37)19-38(45)17-31)51-41(47)43-24-35-15-36(25-43)27-44(26-35,28-43)42(48)52-46(30-50-12-10-8-6-4-2)39-20-33-14-34(22-39)23-40(46)21-33/h31-40H,3-30H2,1-2H3.
What are the key properties of bis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate?
bis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate has a molecular weight of 721.08 g/mol, XLogP of 10.24, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(hexoxymethyl)-2-adamantyl] adamantane-1,3-dicarboxylate is sourced from PubChem (CID 69156721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).