2-(4-ethynylphenyl)-1,3-dioxane

C12H12O2 — CID 12988134

IUPAC2-(4-ethynylphenyl)-1,3-dioxane
SMILESC#Cc1ccc(C2OCCCO2)cc1
InChIInChI=1S/C12H12O2/c1-2-10-4-6-11(7-5-10)12-13-8-3-9-14-12/h1,4-7,12H,3,8-9H2
InChIKeyCTPUOIOIVOKZLQ-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.10
Rot. Bonds1

About 2-(4-ethynylphenyl)-1,3-dioxane

2-(4-ethynylphenyl)-1,3-dioxane (PubChem CID 12988134) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-(4-ethynylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-ethynylphenyl)-1,3-dioxane
PubChem CID12988134
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name2-(4-ethynylphenyl)-1,3-dioxane
SMILESC#Cc1ccc(C2OCCCO2)cc1
InChIInChI=1S/C12H12O2/c1-2-10-4-6-11(7-5-10)12-13-8-3-9-14-12/h1,4-7,12H,3,8-9H2
InChIKeyCTPUOIOIVOKZLQ-UHFFFAOYSA-N
XLogP2.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-ethynylphenyl)-1,3-dioxane?
The IUPAC name of 2-(4-ethynylphenyl)-1,3-dioxane (CID 12988134) is 2-(4-ethynylphenyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-ethynylphenyl)-1,3-dioxane?
The canonical SMILES for 2-(4-ethynylphenyl)-1,3-dioxane is C#Cc1ccc(C2OCCCO2)cc1.
What is the InChIKey of 2-(4-ethynylphenyl)-1,3-dioxane?
The InChIKey is CTPUOIOIVOKZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-10-4-6-11(7-5-10)12-13-8-3-9-14-12/h1,4-7,12H,3,8-9H2.
What are the key properties of 2-(4-ethynylphenyl)-1,3-dioxane?
2-(4-ethynylphenyl)-1,3-dioxane has a molecular weight of 188.23 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylphenyl)-1,3-dioxane is sourced from PubChem (CID 12988134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).