2,5-dimethylhex-3-yn-1-ol

C8H14O — CID 176598862

IUPAC2,5-dimethylhex-3-yn-1-ol
SMILESCC(C)C#CC(C)CO
InChIInChI=1S/C8H14O/c1-7(2)4-5-8(3)6-9/h7-9H,6H2,1-3H3
InChIKeyFQPPFBMFNVYUEM-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.27
Rot. Bonds1

About 2,5-dimethylhex-3-yn-1-ol

2,5-dimethylhex-3-yn-1-ol (PubChem CID 176598862) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 2,5-dimethylhex-3-yn-1-ol.

Molecular Properties

Compound Name2,5-dimethylhex-3-yn-1-ol
PubChem CID176598862
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name2,5-dimethylhex-3-yn-1-ol
SMILESCC(C)C#CC(C)CO
InChIInChI=1S/C8H14O/c1-7(2)4-5-8(3)6-9/h7-9H,6H2,1-3H3
InChIKeyFQPPFBMFNVYUEM-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
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 2,5-dimethylhex-3-yn-1-ol?
The IUPAC name of 2,5-dimethylhex-3-yn-1-ol (CID 176598862) is 2,5-dimethylhex-3-yn-1-ol.
What is the SMILES notation for 2,5-dimethylhex-3-yn-1-ol?
The canonical SMILES for 2,5-dimethylhex-3-yn-1-ol is CC(C)C#CC(C)CO.
What is the InChIKey of 2,5-dimethylhex-3-yn-1-ol?
The InChIKey is FQPPFBMFNVYUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-7(2)4-5-8(3)6-9/h7-9H,6H2,1-3H3.
What are the key properties of 2,5-dimethylhex-3-yn-1-ol?
2,5-dimethylhex-3-yn-1-ol has a molecular weight of 126.20 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-3-yn-1-ol is sourced from PubChem (CID 176598862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).