2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol

C12H18O — CID 123784638

IUPAC2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol
SMILESC#CC1(O)CCC2CC(C)CC1C2
InChIInChI=1S/C12H18O/c1-3-12(13)5-4-10-6-9(2)7-11(12)8-10/h1,9-11,13H,4-8H2,2H3
InChIKeyNHUKXJSRBWURGS-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.20
Rot. Bonds

About 2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol

2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol (PubChem CID 123784638) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol.

Molecular Properties

Compound Name2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol
PubChem CID123784638
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol
SMILESC#CC1(O)CCC2CC(C)CC1C2
InChIInChI=1S/C12H18O/c1-3-12(13)5-4-10-6-9(2)7-11(12)8-10/h1,9-11,13H,4-8H2,2H3
InChIKeyNHUKXJSRBWURGS-UHFFFAOYSA-N
XLogP2.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-3,7-dimethylbicyclo[3.3.1]nonan-2-ol
CID 123715337
4-ethynyl-3-methylpiperidin-4-ol
CID 114501937
1-ethynyl-2-(2-methylprop-1-enyl)cyclobutan-1-ol
CID 13265311
(1S)-1-ethynyl-3-methylcyclohexan-1-ol
CID 134930490
cis-(1R,3R)-1-ethynyl-2,2,3-trimethylcyclopentan-1-ol
CID 134856059
(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
CID 50937774
4-ethynyl-2,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol
CID 591750
cis-(1S,2S)-2-chloro-1-ethynylcyclopentan-1-ol
CID 131165760
(2R)-2-methylbicyclo[3.1.1]heptan-2-amine
CID 55290522
(1S,2S,12S)-2-ethynylbicyclo[10.1.0]tridecan-2-ol
CID 10727667
2,4-dimethyl-1-prop-2-ynylcyclohexan-1-ol
CID 64755610
4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide
CID 21233726

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol?
The IUPAC name of 2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol (CID 123784638) is 2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol.
What is the SMILES notation for 2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol?
The canonical SMILES for 2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol is C#CC1(O)CCC2CC(C)CC1C2.
What is the InChIKey of 2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol?
The InChIKey is NHUKXJSRBWURGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-3-12(13)5-4-10-6-9(2)7-11(12)8-10/h1,9-11,13H,4-8H2,2H3.
What are the key properties of 2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol?
2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol has a molecular weight of 178.27 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-7-methylbicyclo[3.3.1]nonan-2-ol is sourced from PubChem (CID 123784638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).