[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane

C32H68O6 — CID 158331026

IUPAC[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane
SMILESC.C.C.C.C.C.C.C.C=C(C)C(=O)OC12CC3CC(C1)CC(OC(C)C(=O)OCOC1CCCCC1)(C3)C2
InChIInChI=1S/C24H36O6.8CH4/c1-16(2)21(25)30-24-12-18-9-19(13-24)11-23(10-18,14-24)29-17(3)22(26)28-15-27-20-7-5-4-6-8-20;;;;;;;;/h17-20H,1,4-15H2,2-3H3;8*1H4
InChIKeyGPZZXHLYRSURIX-UHFFFAOYSA-N
MW548.89 g/mol
LogP9.54
Rot. Bonds8

About [3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane

[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane (PubChem CID 158331026) has the molecular formula C32H68O6 and a molecular weight of 548.89 g/mol. Its IUPAC name is [3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane.

Molecular Properties

Compound Name[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane
PubChem CID158331026
Molecular FormulaC32H68O6
Molecular Weight548.89 g/mol
Exact Mass548.50
IUPAC Name[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane
SMILESC.C.C.C.C.C.C.C.C=C(C)C(=O)OC12CC3CC(C1)CC(OC(C)C(=O)OCOC1CCCCC1)(C3)C2
InChIInChI=1S/C24H36O6.8CH4/c1-16(2)21(25)30-24-12-18-9-19(13-24)11-23(10-18,14-24)29-17(3)22(26)28-15-27-20-7-5-4-6-8-20;;;;;;;;/h17-20H,1,4-15H2,2-3H3;8*1H4
InChIKeyGPZZXHLYRSURIX-UHFFFAOYSA-N
XLogP9.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate
CID 143331498
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
[(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate
CID 102589198
3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
CID 140768698
[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate
CID 59202575
bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate
CID 59189171
[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-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[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
(3-methyl-1-adamantyl)oxycarbonyloxymethyl 2-methylprop-2-enoate
CID 59157195

Frequently Asked Questions

What is the IUPAC name of [3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane?
The IUPAC name of [3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane (CID 158331026) is [3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane.
What is the SMILES notation for [3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane?
The canonical SMILES for [3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane is C.C.C.C.C.C.C.C.C=C(C)C(=O)OC12CC3CC(C1)CC(OC(C)C(=O)OCOC1CCCCC1)(C3)C2.
What is the InChIKey of [3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane?
The InChIKey is GPZZXHLYRSURIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6.8CH4/c1-16(2)21(25)30-24-12-18-9-19(13-24)11-23(10-18,14-24)29-17(3)22(26)28-15-27-20-7-5-4-6-8-20;;;;;;;;/h17-20H,1,4-15H2,2-3H3;8*1H4.
What are the key properties of [3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane?
[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane has a molecular weight of 548.89 g/mol, XLogP of 9.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane is sourced from PubChem (CID 158331026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).