2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane

C40H82N2O6 — CID 157324300

IUPAC2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane
SMILESC.C.CC1CCC(C(C)C)C(OCC(O)CN2CC(C)OC(C)C2)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.CC1CNCC(C)O1
InChIInChI=1S/C19H37NO3.C13H24O2.C6H13NO.2CH4/c1-13(2)18-7-6-14(3)8-19(18)22-12-17(21)11-20-9-15(4)23-16(5)10-20;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-5-3-7-4-6(2)8-5;;/h13-19,21H,6-12H2,1-5H3;9-13H,4-8H2,1-3H3;5-7H,3-4H2,1-2H3;2*1H4
InChIKeyBENKJWGKRJBNSZ-UHFFFAOYSA-N
MW687.10 g/mol
LogP7.45
Rot. Bonds10

About 2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane

2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane (PubChem CID 157324300) has the molecular formula C40H82N2O6 and a molecular weight of 687.10 g/mol. Its IUPAC name is 2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane.

Molecular Properties

Compound Name2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane
PubChem CID157324300
Molecular FormulaC40H82N2O6
Molecular Weight687.10 g/mol
Exact Mass686.62
IUPAC Name2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane
SMILESC.C.CC1CCC(C(C)C)C(OCC(O)CN2CC(C)OC(C)C2)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.CC1CNCC(C)O1
InChIInChI=1S/C19H37NO3.C13H24O2.C6H13NO.2CH4/c1-13(2)18-7-6-14(3)8-19(18)22-12-17(21)11-20-9-15(4)23-16(5)10-20;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-5-3-7-4-6(2)8-5;;/h13-19,21H,6-12H2,1-5H3;9-13H,4-8H2,1-3H3;5-7H,3-4H2,1-2H3;2*1H4
InChIKeyBENKJWGKRJBNSZ-UHFFFAOYSA-N
XLogP7.45
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.10
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane?
The IUPAC name of 2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane (CID 157324300) is 2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane.
What is the SMILES notation for 2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane?
The canonical SMILES for 2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane is C.C.CC1CCC(C(C)C)C(OCC(O)CN2CC(C)OC(C)C2)C1.CC1CCC(C(C)C)C(OCC2CO2)C1.CC1CNCC(C)O1.
What is the InChIKey of 2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane?
The InChIKey is BENKJWGKRJBNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO3.C13H24O2.C6H13NO.2CH4/c1-13(2)18-7-6-14(3)8-19(18)22-12-17(21)11-20-9-15(4)23-16(5)10-20;1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11;1-5-3-7-4-6(2)8-5;;/h13-19,21H,6-12H2,1-5H3;9-13H,4-8H2,1-3H3;5-7H,3-4H2,1-2H3;2*1H4.
What are the key properties of 2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane?
2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane has a molecular weight of 687.10 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;methane;2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]oxirane is sourced from PubChem (CID 157324300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).