2,2-dimethylhex-5-yn-3-ol

C8H14O — CID 11804766

IUPAC2,2-dimethylhex-5-yn-3-ol
SMILESC#CCC(O)C(C)(C)C
InChIInChI=1S/C8H14O/c1-5-6-7(9)8(2,3)4/h1,7,9H,6H2,2-4H3
InChIKeyLXTKFMYMEUWRJA-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.42
Rot. Bonds1

About 2,2-dimethylhex-5-yn-3-ol

2,2-dimethylhex-5-yn-3-ol (PubChem CID 11804766) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 2,2-dimethylhex-5-yn-3-ol.

Molecular Properties

Compound Name2,2-dimethylhex-5-yn-3-ol
PubChem CID11804766
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name2,2-dimethylhex-5-yn-3-ol
SMILESC#CCC(O)C(C)(C)C
InChIInChI=1S/C8H14O/c1-5-6-7(9)8(2,3)4/h1,7,9H,6H2,2-4H3
InChIKeyLXTKFMYMEUWRJA-UHFFFAOYSA-N
XLogP1.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhex-5-yn-3-ol?
The IUPAC name of 2,2-dimethylhex-5-yn-3-ol (CID 11804766) is 2,2-dimethylhex-5-yn-3-ol.
What is the SMILES notation for 2,2-dimethylhex-5-yn-3-ol?
The canonical SMILES for 2,2-dimethylhex-5-yn-3-ol is C#CCC(O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhex-5-yn-3-ol?
The InChIKey is LXTKFMYMEUWRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-5-6-7(9)8(2,3)4/h1,7,9H,6H2,2-4H3.
What are the key properties of 2,2-dimethylhex-5-yn-3-ol?
2,2-dimethylhex-5-yn-3-ol has a molecular weight of 126.20 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhex-5-yn-3-ol is sourced from PubChem (CID 11804766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).