2-(4-ethynylphenyl)oxane

C13H14O — CID 139689024

IUPAC2-(4-ethynylphenyl)oxane
SMILESC#Cc1ccc(C2CCCCO2)cc1
InChIInChI=1S/C13H14O/c1-2-11-6-8-12(9-7-11)13-5-3-4-10-14-13/h1,6-9,13H,3-5,10H2
InChIKeyUOQATRFJPBDMQT-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.91
Rot. Bonds1

About 2-(4-ethynylphenyl)oxane

2-(4-ethynylphenyl)oxane (PubChem CID 139689024) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-(4-ethynylphenyl)oxane.

Molecular Properties

Compound Name2-(4-ethynylphenyl)oxane
PubChem CID139689024
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name2-(4-ethynylphenyl)oxane
SMILESC#Cc1ccc(C2CCCCO2)cc1
InChIInChI=1S/C13H14O/c1-2-11-6-8-12(9-7-11)13-5-3-4-10-14-13/h1,6-9,13H,3-5,10H2
InChIKeyUOQATRFJPBDMQT-UHFFFAOYSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethynylphenyl)-1,3-dioxane
CID 12988134
3-(4-ethynylphenyl)dioxolane
CID 87678881
2-(4-ethenylphenyl)oxane
CID 67163438
2-(4-prop-1-en-2-ylphenyl)oxane
CID 151047366
(2R)-2-(4-chlorophenyl)oxolane
CID 54328866
4-ethenylphenol;2-(4-ethenylphenyl)oxane
CID 131719203
2-anthracen-2-yloxane
CID 91801960
2-[4-(trifluoromethyl)phenyl]oxolane
CID 72665644
2-(4-chlorophenyl)oxolane;formaldehyde
CID 169170436
2-[6-(4-ethynylphenoxy)hexoxy]oxane
CID 22709077
(2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol
CID 118658427
2-methyl-4-[4-(oxan-2-yl)phenoxy]butan-2-ol
CID 118011176

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylphenyl)oxane?
The IUPAC name of 2-(4-ethynylphenyl)oxane (CID 139689024) is 2-(4-ethynylphenyl)oxane.
What is the SMILES notation for 2-(4-ethynylphenyl)oxane?
The canonical SMILES for 2-(4-ethynylphenyl)oxane is C#Cc1ccc(C2CCCCO2)cc1.
What is the InChIKey of 2-(4-ethynylphenyl)oxane?
The InChIKey is UOQATRFJPBDMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-2-11-6-8-12(9-7-11)13-5-3-4-10-14-13/h1,6-9,13H,3-5,10H2.
What are the key properties of 2-(4-ethynylphenyl)oxane?
2-(4-ethynylphenyl)oxane has a molecular weight of 186.25 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylphenyl)oxane is sourced from PubChem (CID 139689024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).