hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen

C11H15NO — CID 91554368

IUPAChexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen
SMILESC#CC#CC#C.CN1CCOCC1.[H][H]
InChIInChI=1S/C6H2.C5H11NO.H2/c1-3-5-6-4-2;1-6-2-4-7-5-3-6;/h1-2H;2-5H2,1H3;1H
InChIKeyRTKNCNFQKMCXMH-UHFFFAOYSA-N
MW177.25 g/mol
LogP0.45
Rot. Bonds

About hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen

hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen (PubChem CID 91554368) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen.

Molecular Properties

Compound Namehexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen
PubChem CID91554368
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Namehexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen
SMILESC#CC#CC#C.CN1CCOCC1.[H][H]
InChIInChI=1S/C6H2.C5H11NO.H2/c1-3-5-6-4-2;1-6-2-4-7-5-3-6;/h1-2H;2-5H2,1H3;1H
InChIKeyRTKNCNFQKMCXMH-UHFFFAOYSA-N
XLogP0.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 6612303
ethane;4-methylmorpholine
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lithium;4-methylmorpholine;chloride
CID 172748649
1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen
CID 158138290
4-octa-1,3,5,7-tetraynylmorpholine
CID 102421981
butane;bis(4-methylmorpholine)
CID 159010392
1,4-dimethylpiperazine;methanamine;4-methylmorpholine;1-methylpiperidine;1-methylpyrrolidine
CID 158044460
7-methyl-1,4,7-dioxazecane
CID 59020799
4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane
CID 174301861
4-methylmorpholine;sulfuric acid
CID 146295231
4-fluoro-1-methylpiperidine;4-methylmorpholine
CID 153371912
2,3-dimethylbutane-2,3-diamine;4-methylmorpholine
CID 175487016

Frequently Asked Questions

What is the IUPAC name of hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen?
The IUPAC name of hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen (CID 91554368) is hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen.
What is the SMILES notation for hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen?
The canonical SMILES for hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen is C#CC#CC#C.CN1CCOCC1.[H][H].
What is the InChIKey of hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen?
The InChIKey is RTKNCNFQKMCXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2.C5H11NO.H2/c1-3-5-6-4-2;1-6-2-4-7-5-3-6;/h1-2H;2-5H2,1H3;1H.
What are the key properties of hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen?
hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen has a molecular weight of 177.25 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen is sourced from PubChem (CID 91554368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).