1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol

C13H20O — CID 12931925

IUPAC1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol
SMILESCC#CC(O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h8,11-12,14H,6,9H2,1-4H3
InChIKeyHKJPQWGQKBNTCY-UHFFFAOYSA-N
MW192.30 g/mol
LogP2.75
Rot. Bonds1

About 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol

1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol (PubChem CID 12931925) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol.

Molecular Properties

Compound Name1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol
PubChem CID12931925
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol
SMILESCC#CC(O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h8,11-12,14H,6,9H2,1-4H3
InChIKeyHKJPQWGQKBNTCY-UHFFFAOYSA-N
XLogP2.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol?
The IUPAC name of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol (CID 12931925) is 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol.
What is the SMILES notation for 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol?
The canonical SMILES for 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol is CC#CC(O)C1C(C)=CCCC1(C)C.
What is the InChIKey of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol?
The InChIKey is HKJPQWGQKBNTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h8,11-12,14H,6,9H2,1-4H3.
What are the key properties of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol?
1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol has a molecular weight of 192.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-yn-1-ol is sourced from PubChem (CID 12931925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).