[(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate

C24H36O5 — CID 102589198

IUPAC[(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12C[C@@H]3C[C@@H](CC(CC(=O)OC(C)OC4CCCCC4)(C3)C1)C2
InChIInChI=1S/C24H36O5/c1-16(2)22(26)29-24-12-18-9-19(13-24)11-23(10-18,15-24)14-21(25)28-17(3)27-20-7-5-4-6-8-20/h17-20H,1,4-15H2,2-3H3/t17?,18-,19+,23?,24?
InChIKeyLHDCXGHLJHVTSJ-JEBULOSOSA-N
MW404.55 g/mol
LogP5.07
Rot. Bonds7

About [(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate

[(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 102589198) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate
PubChem CID102589198
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12C[C@@H]3C[C@@H](CC(CC(=O)OC(C)OC4CCCCC4)(C3)C1)C2
InChIInChI=1S/C24H36O5/c1-16(2)22(26)29-24-12-18-9-19(13-24)11-23(10-18,15-24)14-21(25)28-17(3)27-20-7-5-4-6-8-20/h17-20H,1,4-15H2,2-3H3/t17?,18-,19+,23?,24?
InChIKeyLHDCXGHLJHVTSJ-JEBULOSOSA-N
XLogP5.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyloxyethyl 2-methylprop-2-enoate
CID 68973043
[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane
CID 158331026
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
CID 140768698
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
1-cyclohexyloxyethyl acetate
CID 58944366
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide
CID 58491372
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate (CID 102589198) is [(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12C[C@@H]3C[C@@H](CC(CC(=O)OC(C)OC4CCCCC4)(C3)C1)C2.
What is the InChIKey of [(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is LHDCXGHLJHVTSJ-JEBULOSOSA-N. The full InChI is InChI=1S/C24H36O5/c1-16(2)22(26)29-24-12-18-9-19(13-24)11-23(10-18,15-24)14-21(25)28-17(3)27-20-7-5-4-6-8-20/h17-20H,1,4-15H2,2-3H3/t17?,18-,19+,23?,24?.
What are the key properties of [(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate?
[(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 404.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 102589198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).