5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol

C12H20O — CID 121006611

IUPAC5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESC#CC1(C)CCC(C(C)C)C(O)C1
InChIInChI=1S/C12H20O/c1-5-12(4)7-6-10(9(2)3)11(13)8-12/h1,9-11,13H,6-8H2,2-4H3
InChIKeyPDOGUOKMDMCBIF-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.44
Rot. Bonds1

About 5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol

5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol (PubChem CID 121006611) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol
PubChem CID121006611
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESC#CC1(C)CCC(C(C)C)C(O)C1
InChIInChI=1S/C12H20O/c1-5-12(4)7-6-10(9(2)3)11(13)8-12/h1,9-11,13H,6-8H2,2-4H3
InChIKeyPDOGUOKMDMCBIF-UHFFFAOYSA-N
XLogP2.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-5,5-dimethyl-2-propan-2-ylcyclohexan-1-ol
CID 134302475
(1R,2S,5R)-5-ethyl-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174625058
5-(chloromethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 22117962
(1R,2S,5S)-5-(2-hydroxyethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174920728
(1S,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carboxamide
CID 57494678
trans-(1S,2R)-5,5-difluoro-2-propan-2-ylcyclohexan-1-ol;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-ol
CID 159846173
[(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 174702395
1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid
CID 174561950
cis-(1R,2R)-2-propan-2-ylcyclobutan-1-ol
CID 153486186
[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate
CID 174537266
3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol
CID 66601164
(2S,3R,6R)-6-methyl-3-propan-2-ylbicyclo[4.1.0]heptan-2-ol
CID 131156042

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The IUPAC name of 5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol (CID 121006611) is 5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for 5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for 5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol is C#CC1(C)CCC(C(C)C)C(O)C1.
What is the InChIKey of 5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The InChIKey is PDOGUOKMDMCBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-12(4)7-6-10(9(2)3)11(13)8-12/h1,9-11,13H,6-8H2,2-4H3.
What are the key properties of 5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol?
5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol has a molecular weight of 180.29 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 121006611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).