(2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol

C15H18O3 — CID 118658427

IUPAC(2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol
SMILESC#Cc1ccc([C@@H](CO)OC2CCCCO2)cc1
InChIInChI=1S/C15H18O3/c1-2-12-6-8-13(9-7-12)14(11-16)18-15-5-3-4-10-17-15/h1,6-9,14-16H,3-5,10-11H2/t14-,15?/m1/s1
InChIKeyCHHHBXFFEGOFMX-GICMACPYSA-N
MW246.31 g/mol
LogP2.24
Rot. Bonds4

About (2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol

(2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol (PubChem CID 118658427) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol.

Molecular Properties

Compound Name(2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol
PubChem CID118658427
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol
SMILESC#Cc1ccc([C@@H](CO)OC2CCCCO2)cc1
InChIInChI=1S/C15H18O3/c1-2-12-6-8-13(9-7-12)14(11-16)18-15-5-3-4-10-17-15/h1,6-9,14-16H,3-5,10-11H2/t14-,15?/m1/s1
InChIKeyCHHHBXFFEGOFMX-GICMACPYSA-N
XLogP2.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.24
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-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane
CID 90436115
2-[6-(4-ethynylphenoxy)hexoxy]oxane
CID 22709077
3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
CID 91360469
4-[(1S)-4-hydroxy-1-[4-[(2S)-oxan-2-yl]oxyphenoxy]butyl]benzonitrile
CID 129386640
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003711
2-(4-ethynylphenyl)oxane
CID 139689024
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003721
2-(4-ethynyl-2-methylphenoxy)oxane
CID 22991499
6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol
CID 171077010
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
2-[[4-[2-[4-(2-hydroxy-1-methoxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
CID 138613447
1-[3-methoxy-4-(oxan-2-yloxy)phenyl]ethane-1,2-diol
CID 13252940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol?
The IUPAC name of (2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol (CID 118658427) is (2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol.
What is the SMILES notation for (2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol?
The canonical SMILES for (2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol is C#Cc1ccc([C@@H](CO)OC2CCCCO2)cc1.
What is the InChIKey of (2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol?
The InChIKey is CHHHBXFFEGOFMX-GICMACPYSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-12-6-8-13(9-7-12)14(11-16)18-15-5-3-4-10-17-15/h1,6-9,14-16H,3-5,10-11H2/t14-,15?/m1/s1.
What are the key properties of (2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol?
(2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol has a molecular weight of 246.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol is sourced from PubChem (CID 118658427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).