3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid

C47H80O8 — CID 68634462

IUPAC3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid
SMILESCCC1(CCCCCCOC(=C(C)C(=O)O)C23CC4CC(OCCCCCCC5(CC)CCO5)(CC(OCCCCCCC5(CC)CCO5)(C4)C2)C3)CCO1
InChIInChI=1S/C47H80O8/c1-5-43(23-29-53-43)20-14-8-11-17-26-50-40(38(4)41(48)49)42-32-39-33-46(35-42,51-27-18-12-9-15-21-44(6-2)24-30-54-44)37-47(34-39,36-42)52-28-19-13-10-16-22-45(7-3)25-31-55-45/h39H,5-37H2,1-4H3,(H,48,49)
InChIKeyZZZLUADAHATRFG-UHFFFAOYSA-N
MW773.15 g/mol
LogP11.42
Rot. Bonds29

About 3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid

3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid (PubChem CID 68634462) has the molecular formula C47H80O8 and a molecular weight of 773.15 g/mol. Its IUPAC name is 3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid
PubChem CID68634462
Molecular FormulaC47H80O8
Molecular Weight773.15 g/mol
Exact Mass772.59
IUPAC Name3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid
SMILESCCC1(CCCCCCOC(=C(C)C(=O)O)C23CC4CC(OCCCCCCC5(CC)CCO5)(CC(OCCCCCCC5(CC)CCO5)(C4)C2)C3)CCO1
InChIInChI=1S/C47H80O8/c1-5-43(23-29-53-43)20-14-8-11-17-26-50-40(38(4)41(48)49)42-32-39-33-46(35-42,51-27-18-12-9-15-21-44(6-2)24-30-54-44)37-47(34-39,36-42)52-28-19-13-10-16-22-45(7-3)25-31-55-45/h39H,5-37H2,1-4H3,(H,48,49)
InChIKeyZZZLUADAHATRFG-UHFFFAOYSA-N
XLogP11.42
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.15
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634826
2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid
CID 68635532
3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid
CID 68635926
[3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634689
[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68636162
[3,5-bis[4-(2-butyloxetan-2-yl)butoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68635845
2-(1-adamantylmethyl)-3-[5-(2-butyloxetan-2-yl)pentoxy]prop-2-enoic acid
CID 68636597
2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid
CID 68635509
bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate
CID 139405841
4-(1-adamantyloxy)butyl acetate
CID 134839652
2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid
CID 68633560
2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid
CID 68635341

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid (CID 68634462) is 3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid is CCC1(CCCCCCOC(=C(C)C(=O)O)C23CC4CC(OCCCCCCC5(CC)CCO5)(CC(OCCCCCCC5(CC)CCO5)(C4)C2)C3)CCO1.
What is the InChIKey of 3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid?
The InChIKey is ZZZLUADAHATRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H80O8/c1-5-43(23-29-53-43)20-14-8-11-17-26-50-40(38(4)41(48)49)42-32-39-33-46(35-42,51-27-18-12-9-15-21-44(6-2)24-30-54-44)37-47(34-39,36-42)52-28-19-13-10-16-22-45(7-3)25-31-55-45/h39H,5-37H2,1-4H3,(H,48,49).
What are the key properties of 3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid?
3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid has a molecular weight of 773.15 g/mol, XLogP of 11.42, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid is sourced from PubChem (CID 68634462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).