4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol

C13H21NO — CID 591750

IUPAC4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol
SMILESC#CC1(O)CC(C)NC2CC(C)CCC21
InChIInChI=1S/C13H21NO/c1-4-13(15)8-10(3)14-12-7-9(2)5-6-11(12)13/h1,9-12,14-15H,5-8H2,2-3H3
InChIKeyUXHWOWQNSYDIAK-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.54
Rot. Bonds

About 4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol

4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol (PubChem CID 591750) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol.

Molecular Properties

Compound Name4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol
PubChem CID591750
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol
SMILESC#CC1(O)CC(C)NC2CC(C)CCC21
InChIInChI=1S/C13H21NO/c1-4-13(15)8-10(3)14-12-7-9(2)5-6-11(12)13/h1,9-12,14-15H,5-8H2,2-3H3
InChIKeyUXHWOWQNSYDIAK-UHFFFAOYSA-N
XLogP1.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R,4R,4aS,7S,8aS)-2,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-ol
CID 130762249
(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
CID 50937774
(2R,4S,4aR,8aS)-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-ol
CID 23262639
5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 70336035
2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol
CID 123784638
5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole-2-carboxylic acid
CID 170905504
(4aS,6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 129360669
(1S,2S,12S)-2-ethynylbicyclo[10.1.0]tridecan-2-ol
CID 10727667
4-ethynyl-2-methylpiperidin-4-ol
CID 45079343
(4S,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 102173535
(1S)-1-ethynyl-3-methylcyclohexan-1-ol
CID 134930490
(2R,6S)-2,4,6-trimethylpiperidin-4-ol
CID 168826968

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol?
The IUPAC name of 4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol (CID 591750) is 4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol.
What is the SMILES notation for 4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol?
The canonical SMILES for 4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol is C#CC1(O)CC(C)NC2CC(C)CCC21.
What is the InChIKey of 4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol?
The InChIKey is UXHWOWQNSYDIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-13(15)8-10(3)14-12-7-9(2)5-6-11(12)13/h1,9-12,14-15H,5-8H2,2-3H3.
What are the key properties of 4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol?
4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol has a molecular weight of 207.32 g/mol, XLogP of 1.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol is sourced from PubChem (CID 591750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).