2-(2-phenylethynyl)propane-1,2,3-triol

C11H12O3 — CID 166174399

IUPAC2-(2-phenylethynyl)propane-1,2,3-triol
SMILESOCC(O)(C#Cc1ccccc1)CO
InChIInChI=1S/C11H12O3/c12-8-11(14,9-13)7-6-10-4-2-1-3-5-10/h1-5,12-14H,8-9H2
InChIKeyVOSLFJRRZSYAOR-UHFFFAOYSA-N
MW192.21 g/mol
LogP-0.25
Rot. Bonds2

About 2-(2-phenylethynyl)propane-1,2,3-triol

2-(2-phenylethynyl)propane-1,2,3-triol (PubChem CID 166174399) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(2-phenylethynyl)propane-1,2,3-triol.

Molecular Properties

Compound Name2-(2-phenylethynyl)propane-1,2,3-triol
PubChem CID166174399
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-(2-phenylethynyl)propane-1,2,3-triol
SMILESOCC(O)(C#Cc1ccccc1)CO
InChIInChI=1S/C11H12O3/c12-8-11(14,9-13)7-6-10-4-2-1-3-5-10/h1-5,12-14H,8-9H2
InChIKeyVOSLFJRRZSYAOR-UHFFFAOYSA-N
XLogP-0.25
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-ethyl-1-phenylhept-1-yn-3-ol
CID 7010443
(2R)-1-iodo-2-(methoxymethyl)-4-phenylbut-3-yn-2-ol
CID 10710485
(2S)-2-ethyl-2,4-diphenylbut-3-yn-1-ol
CID 163297469
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475
(3S)-1,3-diphenylpent-1-yn-3-ol
CID 95185650
3-ethyl-4-methyl-1-phenylpent-1-yn-3-ol
CID 13399450
bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
2-amino-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-phenylethynyl)benzene
CID 134587867
2,4-diphenylbut-3-yn-2-ylbenzene
CID 13072781
5-[2-(4-phenylphenyl)ethynyl]nonan-5-ol
CID 170548879
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
CID 11680385

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethynyl)propane-1,2,3-triol?
The IUPAC name of 2-(2-phenylethynyl)propane-1,2,3-triol (CID 166174399) is 2-(2-phenylethynyl)propane-1,2,3-triol.
What is the SMILES notation for 2-(2-phenylethynyl)propane-1,2,3-triol?
The canonical SMILES for 2-(2-phenylethynyl)propane-1,2,3-triol is OCC(O)(C#Cc1ccccc1)CO.
What is the InChIKey of 2-(2-phenylethynyl)propane-1,2,3-triol?
The InChIKey is VOSLFJRRZSYAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c12-8-11(14,9-13)7-6-10-4-2-1-3-5-10/h1-5,12-14H,8-9H2.
What are the key properties of 2-(2-phenylethynyl)propane-1,2,3-triol?
2-(2-phenylethynyl)propane-1,2,3-triol has a molecular weight of 192.21 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)propane-1,2,3-triol is sourced from PubChem (CID 166174399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).