1-(1,4-dioxan-2-yl)but-3-yn-1-ol

C8H12O3 — CID 65351176

IUPAC1-(1,4-dioxan-2-yl)but-3-yn-1-ol
SMILESC#CCC(O)C1COCCO1
InChIInChI=1S/C8H12O3/c1-2-3-7(9)8-6-10-4-5-11-8/h1,7-9H,3-6H2
InChIKeyRACDWVXJFOXEEF-UHFFFAOYSA-N
MW156.18 g/mol
LogP-0.21
Rot. Bonds2

About 1-(1,4-dioxan-2-yl)but-3-yn-1-ol

1-(1,4-dioxan-2-yl)but-3-yn-1-ol (PubChem CID 65351176) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)but-3-yn-1-ol
PubChem CID65351176
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name1-(1,4-dioxan-2-yl)but-3-yn-1-ol
SMILESC#CCC(O)C1COCCO1
InChIInChI=1S/C8H12O3/c1-2-3-7(9)8-6-10-4-5-11-8/h1,7-9H,3-6H2
InChIKeyRACDWVXJFOXEEF-UHFFFAOYSA-N
XLogP-0.21
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-1-(1,4-dioxan-2-yl)ethanol
CID 65350652
2-cyclobutyl-1-(1,4-dioxan-2-yl)ethanol
CID 65457188
1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol
CID 115277790
1-(1,4-dioxan-2-yl)-2-(oxan-4-yl)ethanol
CID 65351024
1-(1,4-dioxan-2-yl)pent-4-en-1-ol
CID 65350592
1-(1,4-dioxan-2-yl)ethanol
CID 57186415
1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-ol
CID 112703961
1-(1,4-dioxan-2-yl)-2-phenylethanol
CID 57153812
1-(1,4-dioxan-2-yl)-2-(4-ethylphenyl)ethanol
CID 65350862
1-(5-methyloxolan-2-yl)but-3-yn-1-ol
CID 82837668
1-(1,4-dioxan-2-yl)-2-thiophen-3-ylethanol
CID 65350596
1,4-dioxan-2-yl(oxolan-3-yl)methanol
CID 65350803

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)but-3-yn-1-ol?
The IUPAC name of 1-(1,4-dioxan-2-yl)but-3-yn-1-ol (CID 65351176) is 1-(1,4-dioxan-2-yl)but-3-yn-1-ol.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)but-3-yn-1-ol?
The canonical SMILES for 1-(1,4-dioxan-2-yl)but-3-yn-1-ol is C#CCC(O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)but-3-yn-1-ol?
The InChIKey is RACDWVXJFOXEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-3-7(9)8-6-10-4-5-11-8/h1,7-9H,3-6H2.
What are the key properties of 1-(1,4-dioxan-2-yl)but-3-yn-1-ol?
1-(1,4-dioxan-2-yl)but-3-yn-1-ol has a molecular weight of 156.18 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)but-3-yn-1-ol is sourced from PubChem (CID 65351176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).