2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol

C12H12O2 — CID 10750114

IUPAC2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1ccccc1)C1CO1
InChIInChI=1S/C12H12O2/c1-12(13,11-9-14-11)8-7-10-5-3-2-4-6-10/h2-6,11,13H,9H2,1H3
InChIKeyQQNMQFGCJMXEGU-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.19
Rot. Bonds1

About 2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol

2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol (PubChem CID 10750114) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol
PubChem CID10750114
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1ccccc1)C1CO1
InChIInChI=1S/C12H12O2/c1-12(13,11-9-14-11)8-7-10-5-3-2-4-6-10/h2-6,11,13H,9H2,1H3
InChIKeyQQNMQFGCJMXEGU-UHFFFAOYSA-N
XLogP1.19
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol?
The IUPAC name of 2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol (CID 10750114) is 2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol.
What is the SMILES notation for 2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol?
The canonical SMILES for 2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol is CC(O)(C#Cc1ccccc1)C1CO1.
What is the InChIKey of 2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol?
The InChIKey is QQNMQFGCJMXEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-12(13,11-9-14-11)8-7-10-5-3-2-4-6-10/h2-6,11,13H,9H2,1H3.
What are the key properties of 2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol?
2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol has a molecular weight of 188.23 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-yl)-4-phenylbut-3-yn-2-ol is sourced from PubChem (CID 10750114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).