1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol

C16H22O — CID 114190713

IUPAC1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol
SMILESCc1cccc(C)c1C(O)CC#CC(C)(C)C
InChIInChI=1S/C16H22O/c1-12-8-6-9-13(2)15(12)14(17)10-7-11-16(3,4)5/h6,8-9,14,17H,10H2,1-5H3
InChIKeyGWZZNLATHZCKQY-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.78
Rot. Bonds2

About 1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol

1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol (PubChem CID 114190713) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol
PubChem CID114190713
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol
SMILESCc1cccc(C)c1C(O)CC#CC(C)(C)C
InChIInChI=1S/C16H22O/c1-12-8-6-9-13(2)15(12)14(17)10-7-11-16(3,4)5/h6,8-9,14,17H,10H2,1-5H3
InChIKeyGWZZNLATHZCKQY-UHFFFAOYSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-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

Related Compounds

1-(2,6-dimethylphenyl)hex-4-yn-1-ol
CID 104809723
(1R)-1-(2-hydroxy-6-methylphenyl)ethane-1,2-diol
CID 162967922
1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol
CID 114190163
1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol
CID 114190717
N-[2-(2,6-dimethylphenyl)-2-hydroxyethyl]-2,2,2-trifluoroacetamide;ethane
CID 91382909
1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
CID 114190249
3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol
CID 171861659
2-[hydroxy(phenyl)methyl]-3-methylphenol
CID 54494463
1-(2,3-dihydro-1H-inden-2-yl)-5,5-dimethylhex-3-yn-1-amine
CID 114190289
(5,5-dimethyl-1-quinoxalin-5-ylhex-3-ynyl)hydrazine
CID 114190781
2-[(1R)-1-aminopropyl]-3-methylphenol
CID 130648593
2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile
CID 15461889

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol?
The IUPAC name of 1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol (CID 114190713) is 1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol is Cc1cccc(C)c1C(O)CC#CC(C)(C)C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol?
The InChIKey is GWZZNLATHZCKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-12-8-6-9-13(2)15(12)14(17)10-7-11-16(3,4)5/h6,8-9,14,17H,10H2,1-5H3.
What are the key properties of 1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol?
1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol has a molecular weight of 230.35 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol is sourced from PubChem (CID 114190713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).