3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol

C16H26O — CID 173312883

IUPAC3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol
SMILESCC#CC(C)(O)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C16H26O/c1-6-10-16(5,17)12-9-14-13(2)8-7-11-15(14,3)4/h17H,7-9,11-12H2,1-5H3
InChIKeyWUIJVUFTDLDZHF-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.07
Rot. Bonds3

About 3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol

3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol (PubChem CID 173312883) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol.

Molecular Properties

Compound Name3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol
PubChem CID173312883
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol
SMILESCC#CC(C)(O)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C16H26O/c1-6-10-16(5,17)12-9-14-13(2)8-7-11-15(14,3)4/h17H,7-9,11-12H2,1-5H3
InChIKeyWUIJVUFTDLDZHF-UHFFFAOYSA-N
XLogP4.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.07
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 3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-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

magnesium;carbanide;diiodovanadium;ethyne;3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-yn-3-ol;4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one;triiodide
CID 158971601
(2,6,6-trimethylcyclohexen-1-yl)methanamine;hydrochloride
CID 155858654
N-methyl-2-(2,6,6-trimethylcyclohexen-1-yl)ethanamine
CID 168884259
2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)-2-trimethylsilyloxybutanal
CID 10979376
2-(2-ethyl-2-methyl-3-methylidenepentyl)-1,3,3-trimethylcyclohexene
CID 176716229
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
1-ethyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
CID 782301
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(Z,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-5-yn-3-ol
CID 98565733
3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
CID 67626510
15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate
CID 102509392
[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
CID 71553169

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol?
The IUPAC name of 3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol (CID 173312883) is 3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol.
What is the SMILES notation for 3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol?
The canonical SMILES for 3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol is CC#CC(C)(O)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of 3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol?
The InChIKey is WUIJVUFTDLDZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-6-10-16(5,17)12-9-14-13(2)8-7-11-15(14,3)4/h17H,7-9,11-12H2,1-5H3.
What are the key properties of 3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol?
3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol has a molecular weight of 234.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-4-yn-3-ol is sourced from PubChem (CID 173312883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).