2-(2-phenylethynyl)oxane

C13H14O — CID 3303202

IUPAC2-(2-phenylethynyl)oxane
SMILESC(#CC1CCCCO1)c1ccccc1
InChIInChI=1S/C13H14O/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h1-3,6-7,13H,4-5,8,11H2
InChIKeyHBAKLOZVGZCICO-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.61
Rot. Bonds

About 2-(2-phenylethynyl)oxane

2-(2-phenylethynyl)oxane (PubChem CID 3303202) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-(2-phenylethynyl)oxane.

Molecular Properties

Compound Name2-(2-phenylethynyl)oxane
PubChem CID3303202
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name2-(2-phenylethynyl)oxane
SMILESC(#CC1CCCCO1)c1ccccc1
InChIInChI=1S/C13H14O/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h1-3,6-7,13H,4-5,8,11H2
InChIKeyHBAKLOZVGZCICO-UHFFFAOYSA-N
XLogP2.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.61
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-(2-Phenylethyl)oxirane
CID 135955
Benzene, [2-(cyclohexyloxy)ethyl]-
CID 166527
Benzene, [2-(1-methylethoxy)ethyl]-
CID 106442
Benzyl tetrahydropyran
CID 12284886
Pyran, 4-phenyltetrahydro-
CID 140726
(2R)-2-(4-phenylbutyl)-1,4-dioxane
CID 44399212
(3,4-Epoxybutyl)benzene, (R)-
CID 10796900
(3,4-Epoxybutyl)benzene, (S)-
CID 12003885
(2S,4S)-4-fluoro-2-(2-phenylethyl)oxane
CID 146168809
2-(2-Phenylethyl)tetrahydrofuran
CID 269451
[3-(Prop-2-ynyloxy)-prop-1-ynyl]-benzene
CID 3500025
trans-1-Phenyl-3,4-epoxy-1-pentyne
CID 539078

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethynyl)oxane?
The IUPAC name of 2-(2-phenylethynyl)oxane (CID 3303202) is 2-(2-phenylethynyl)oxane.
What is the SMILES notation for 2-(2-phenylethynyl)oxane?
The canonical SMILES for 2-(2-phenylethynyl)oxane is C(#CC1CCCCO1)c1ccccc1.
What is the InChIKey of 2-(2-phenylethynyl)oxane?
The InChIKey is HBAKLOZVGZCICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h1-3,6-7,13H,4-5,8,11H2.
What are the key properties of 2-(2-phenylethynyl)oxane?
2-(2-phenylethynyl)oxane has a molecular weight of 186.25 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)oxane is sourced from PubChem (CID 3303202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).