(2S)-2-(2-ethynylphenoxy)oxane

C13H14O2 — CID 86326828

IUPAC(2S)-2-(2-ethynylphenoxy)oxane
SMILESC#Cc1ccccc1O[C@H]1CCCCO1
InChIInChI=1S/C13H14O2/c1-2-11-7-3-4-8-12(11)15-13-9-5-6-10-14-13/h1,3-4,7-8,13H,5-6,9-10H2/t13-/m0/s1
InChIKeyCRBFDLCMFUQUEE-ZDUSSCGKSA-N
MW202.25 g/mol
LogP2.57
Rot. Bonds2

About (2S)-2-(2-ethynylphenoxy)oxane

(2S)-2-(2-ethynylphenoxy)oxane (PubChem CID 86326828) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-2-(2-ethynylphenoxy)oxane.

Molecular Properties

Compound Name(2S)-2-(2-ethynylphenoxy)oxane
PubChem CID86326828
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(2S)-2-(2-ethynylphenoxy)oxane
SMILESC#Cc1ccccc1O[C@H]1CCCCO1
InChIInChI=1S/C13H14O2/c1-2-11-7-3-4-8-12(11)15-13-9-5-6-10-14-13/h1,3-4,7-8,13H,5-6,9-10H2/t13-/m0/s1
InChIKeyCRBFDLCMFUQUEE-ZDUSSCGKSA-N
XLogP2.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,3-diethynylphenoxy)oxane
CID 102172990
(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695
2-[2-(2-fluoroethynyl)phenoxy]oxane
CID 139891830
2-(2-ethenylphenoxy)oxecane
CID 139905565
2-(4-ethynyl-2-methylphenoxy)oxane
CID 22991499
2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol
CID 141392854
2-(2-ethenylphenoxy)oxolane
CID 18792586
2-(2-hexylphenoxy)oxane
CID 70186744
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
(2S)-2-phenoxyoxolane
CID 86339377
(2R)-2-phenoxyoxolane
CID 86339376
2-phenoxyoxolane
CID 11030163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethynylphenoxy)oxane?
The IUPAC name of (2S)-2-(2-ethynylphenoxy)oxane (CID 86326828) is (2S)-2-(2-ethynylphenoxy)oxane.
What is the SMILES notation for (2S)-2-(2-ethynylphenoxy)oxane?
The canonical SMILES for (2S)-2-(2-ethynylphenoxy)oxane is C#Cc1ccccc1O[C@H]1CCCCO1.
What is the InChIKey of (2S)-2-(2-ethynylphenoxy)oxane?
The InChIKey is CRBFDLCMFUQUEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14O2/c1-2-11-7-3-4-8-12(11)15-13-9-5-6-10-14-13/h1,3-4,7-8,13H,5-6,9-10H2/t13-/m0/s1.
What are the key properties of (2S)-2-(2-ethynylphenoxy)oxane?
(2S)-2-(2-ethynylphenoxy)oxane has a molecular weight of 202.25 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethynylphenoxy)oxane is sourced from PubChem (CID 86326828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).