ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate

C11H27NO2 — CID 164919352

IUPACethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate
SMILESCC.CC1=CCNCC1.CCOC.O
InChIInChI=1S/C6H11N.C3H8O.C2H6.H2O/c1-6-2-4-7-5-3-6;1-3-4-2;1-2;/h2,7H,3-5H2,1H3;3H2,1-2H3;1-2H3;1H2
InChIKeyCJJOBOFPKWUMFU-UHFFFAOYSA-N
MW205.34 g/mol
LogP1.78
Rot. Bonds1

About ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate

ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate (PubChem CID 164919352) has the molecular formula C11H27NO2 and a molecular weight of 205.34 g/mol. Its IUPAC name is ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate.

Molecular Properties

Compound Nameethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate
PubChem CID164919352
Molecular FormulaC11H27NO2
Molecular Weight205.34 g/mol
Exact Mass205.20
IUPAC Nameethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate
SMILESCC.CC1=CCNCC1.CCOC.O
InChIInChI=1S/C6H11N.C3H8O.C2H6.H2O/c1-6-2-4-7-5-3-6;1-3-4-2;1-2;/h2,7H,3-5H2,1H3;3H2,1-2H3;1-2H3;1H2
InChIKeyCJJOBOFPKWUMFU-UHFFFAOYSA-N
XLogP1.78
TPSA52.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate?
The IUPAC name of ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate (CID 164919352) is ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate.
What is the SMILES notation for ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate?
The canonical SMILES for ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate is CC.CC1=CCNCC1.CCOC.O.
What is the InChIKey of ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate?
The InChIKey is CJJOBOFPKWUMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C3H8O.C2H6.H2O/c1-6-2-4-7-5-3-6;1-3-4-2;1-2;/h2,7H,3-5H2,1H3;3H2,1-2H3;1-2H3;1H2.
What are the key properties of ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate?
ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate has a molecular weight of 205.34 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxyethane;4-methyl-1,2,3,6-tetrahydropyridine;hydrate is sourced from PubChem (CID 164919352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).