cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine

C36H70N2O7 — CID 159039595

IUPACcyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine
SMILESC1CCC(OCC2CO2)CC1.CC1CN(CC(O)COC2CCCCC2)CC(C)O1.CC1CNCC(C)O1.OC1CCCCC1
InChIInChI=1S/C15H29NO3.C9H16O2.C6H13NO.C6H12O/c1-12-8-16(9-13(2)19-12)10-14(17)11-18-15-6-4-3-5-7-15;1-2-4-8(5-3-1)10-6-9-7-11-9;1-5-3-7-4-6(2)8-5;7-6-4-2-1-3-5-6/h12-15,17H,3-11H2,1-2H3;8-9H,1-7H2;5-7H,3-4H2,1-2H3;6-7H,1-5H2
InChIKeyJVWSFICYWACKBD-UHFFFAOYSA-N
MW642.96 g/mol
LogP5.23
Rot. Bonds8

About cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine

cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine (PubChem CID 159039595) has the molecular formula C36H70N2O7 and a molecular weight of 642.96 g/mol. Its IUPAC name is cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine.

Molecular Properties

Compound Namecyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine
PubChem CID159039595
Molecular FormulaC36H70N2O7
Molecular Weight642.96 g/mol
Exact Mass642.52
IUPAC Namecyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine
SMILESC1CCC(OCC2CO2)CC1.CC1CN(CC(O)COC2CCCCC2)CC(C)O1.CC1CNCC(C)O1.OC1CCCCC1
InChIInChI=1S/C15H29NO3.C9H16O2.C6H13NO.C6H12O/c1-12-8-16(9-13(2)19-12)10-14(17)11-18-15-6-4-3-5-7-15;1-2-4-8(5-3-1)10-6-9-7-11-9;1-5-3-7-4-6(2)8-5;7-6-4-2-1-3-5-6/h12-15,17H,3-11H2,1-2H3;8-9H,1-7H2;5-7H,3-4H2,1-2H3;6-7H,1-5H2
InChIKeyJVWSFICYWACKBD-UHFFFAOYSA-N
XLogP5.23
TPSA105.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.96
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine?
The IUPAC name of cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine (CID 159039595) is cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine.
What is the SMILES notation for cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine?
The canonical SMILES for cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine is C1CCC(OCC2CO2)CC1.CC1CN(CC(O)COC2CCCCC2)CC(C)O1.CC1CNCC(C)O1.OC1CCCCC1.
What is the InChIKey of cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine?
The InChIKey is JVWSFICYWACKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3.C9H16O2.C6H13NO.C6H12O/c1-12-8-16(9-13(2)19-12)10-14(17)11-18-15-6-4-3-5-7-15;1-2-4-8(5-3-1)10-6-9-7-11-9;1-5-3-7-4-6(2)8-5;7-6-4-2-1-3-5-6/h12-15,17H,3-11H2,1-2H3;8-9H,1-7H2;5-7H,3-4H2,1-2H3;6-7H,1-5H2.
What are the key properties of cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine?
cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine has a molecular weight of 642.96 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;1-cyclohexyloxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;2-(cyclohexyloxymethyl)oxirane;2,6-dimethylmorpholine is sourced from PubChem (CID 159039595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).