4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

C12H19NO — CID 591707

IUPAC4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESC#CC1(O)CCN(C)C2CCCCC21
InChIInChI=1S/C12H19NO/c1-3-12(14)8-9-13(2)11-7-5-4-6-10(11)12/h1,10-11,14H,4-9H2,2H3
InChIKeyDPXYTZVIPKWTFT-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.25
Rot. Bonds

About 4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 591707) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID591707
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESC#CC1(O)CCN(C)C2CCCCC21
InChIInChI=1S/C12H19NO/c1-3-12(14)8-9-13(2)11-7-5-4-6-10(11)12/h1,10-11,14H,4-9H2,2H3
InChIKeyDPXYTZVIPKWTFT-UHFFFAOYSA-N
XLogP1.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of 4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 591707) is 4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for 4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for 4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is C#CC1(O)CCN(C)C2CCCCC21.
What is the InChIKey of 4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is DPXYTZVIPKWTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-12(14)8-9-13(2)11-7-5-4-6-10(11)12/h1,10-11,14H,4-9H2,2H3.
What are the key properties of 4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 193.29 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 591707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).