bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate

C24H36O6 — CID 139405841

IUPACbis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate
SMILESCCC1(COC(=O)C23CC4CC(C2)CC(C(=O)OCC2(CC)CCO2)(C4)C3)CCO1
InChIInChI=1S/C24H36O6/c1-3-23(5-7-29-23)15-27-19(25)21-10-17-9-18(11-21)13-22(12-17,14-21)20(26)28-16-24(4-2)6-8-30-24/h17-18H,3-16H2,1-2H3
InChIKeyMOVYCTNSAUVVTJ-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.80
Rot. Bonds8

About bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate

bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate (PubChem CID 139405841) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate
PubChem CID139405841
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Namebis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate
SMILESCCC1(COC(=O)C23CC4CC(C2)CC(C(=O)OCC2(CC)CCO2)(C4)C3)CCO1
InChIInChI=1S/C24H36O6/c1-3-23(5-7-29-23)15-27-19(25)21-10-17-9-18(11-21)13-22(12-17,14-21)20(26)28-16-24(4-2)6-8-30-24/h17-18H,3-16H2,1-2H3
InChIKeyMOVYCTNSAUVVTJ-UHFFFAOYSA-N
XLogP3.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-ethyloxetan-3-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 90221556
[1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate
CID 163988817
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
[4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
CID 174246388
bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
CID 21205610
[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate
CID 4192750
[3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634689
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate
CID 166037548
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723

Frequently Asked Questions

What is the IUPAC name of bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate?
The IUPAC name of bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate (CID 139405841) is bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate.
What is the SMILES notation for bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate?
The canonical SMILES for bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate is CCC1(COC(=O)C23CC4CC(C2)CC(C(=O)OCC2(CC)CCO2)(C4)C3)CCO1.
What is the InChIKey of bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate?
The InChIKey is MOVYCTNSAUVVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6/c1-3-23(5-7-29-23)15-27-19(25)21-10-17-9-18(11-21)13-22(12-17,14-21)20(26)28-16-24(4-2)6-8-30-24/h17-18H,3-16H2,1-2H3.
What are the key properties of bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate?
bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate has a molecular weight of 420.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate is sourced from PubChem (CID 139405841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).