3,3-dimethylhex-1-yn-1-ol;hydrate

C8H16O2 — CID 139751182

IUPAC3,3-dimethylhex-1-yn-1-ol;hydrate
SMILESCCCC(C)(C)C#CO.O
InChIInChI=1S/C8H14O.H2O/c1-4-5-8(2,3)6-7-9;/h9H,4-5H2,1-3H3;1H2
InChIKeyZFHNGIGUTCHFAU-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.32
Rot. Bonds2

About 3,3-dimethylhex-1-yn-1-ol;hydrate

3,3-dimethylhex-1-yn-1-ol;hydrate (PubChem CID 139751182) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 3,3-dimethylhex-1-yn-1-ol;hydrate.

Molecular Properties

Compound Name3,3-dimethylhex-1-yn-1-ol;hydrate
PubChem CID139751182
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name3,3-dimethylhex-1-yn-1-ol;hydrate
SMILESCCCC(C)(C)C#CO.O
InChIInChI=1S/C8H14O.H2O/c1-4-5-8(2,3)6-7-9;/h9H,4-5H2,1-3H3;1H2
InChIKeyZFHNGIGUTCHFAU-UHFFFAOYSA-N
XLogP1.32
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.32
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

Trimethyl-1-pentynyl alcohol
CID 175665296
3,3-Dimethylhex-1-yn-1-ol
CID 18544814
2,2,4,7-Tetramethyldec-5-yne-4,7-diol
CID 139726895
3,3-Diethylhex-1-yn-1-ol
CID 140296216
4,4,6,6-Tetramethylhept-2-yn-1-ol
CID 145209005
3-Methyl-3-propylhex-1-yn-1-ol
CID 151701950
3,3-Dimethylhept-1-yn-1-ol
CID 153794931
7,7-Dimethyloct-1-yn-1-ol
CID 168232622
Potassium;3,3-dimethylhex-1-yn-1-ol;hydroxide
CID 172696283
5-Methylhex-1-yn-1-ol;pent-1-yn-1-ol
CID 174684185
4,4-Dimethylhex-2-yne-1,1,1-triol
CID 175047371
3,3-Dimethyloct-1-yn-1-ol
CID 175149608

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhex-1-yn-1-ol;hydrate?
The IUPAC name of 3,3-dimethylhex-1-yn-1-ol;hydrate (CID 139751182) is 3,3-dimethylhex-1-yn-1-ol;hydrate.
What is the SMILES notation for 3,3-dimethylhex-1-yn-1-ol;hydrate?
The canonical SMILES for 3,3-dimethylhex-1-yn-1-ol;hydrate is CCCC(C)(C)C#CO.O.
What is the InChIKey of 3,3-dimethylhex-1-yn-1-ol;hydrate?
The InChIKey is ZFHNGIGUTCHFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.H2O/c1-4-5-8(2,3)6-7-9;/h9H,4-5H2,1-3H3;1H2.
What are the key properties of 3,3-dimethylhex-1-yn-1-ol;hydrate?
3,3-dimethylhex-1-yn-1-ol;hydrate has a molecular weight of 144.21 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhex-1-yn-1-ol;hydrate is sourced from PubChem (CID 139751182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).