1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol

C12H14O3 — CID 139254010

IUPAC1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol
SMILESOCCOCC(O)C#Cc1ccccc1
InChIInChI=1S/C12H14O3/c13-8-9-15-10-12(14)7-6-11-4-2-1-3-5-11/h1-5,12-14H,8-10H2
InChIKeyMVPSXAZVQGATST-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.41
Rot. Bonds4

About 1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol

1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol (PubChem CID 139254010) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol
PubChem CID139254010
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol
SMILESOCCOCC(O)C#Cc1ccccc1
InChIInChI=1S/C12H14O3/c13-8-9-15-10-12(14)7-6-11-4-2-1-3-5-11/h1-5,12-14H,8-10H2
InChIKeyMVPSXAZVQGATST-UHFFFAOYSA-N
XLogP0.41
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-Diphenyl-1,4-pentadiyn-3-OL
CID 568438
3-Phenyl-2-propyn-1-ol
CID 123115
1-Phenyl-4-methyl-1-pentyn-3-ol
CID 138800
4-Phenylbut-3-yn-1-ol
CID 575462
4-Phenyl-3-butyn-2-ol
CID 582962
1-Phenyl-1-pentyn-3-ol
CID 11789508
7-Phenyl-2,4,6-heptatriyn-1-ol
CID 3085176
3-(4-Methylphenyl)prop-2-yn-1-ol
CID 589715
2-Penten-4-yn-1-ol, 5-phenyl-, (E)-
CID 5463198
5-Phenyl-4-pentyn-1-ol
CID 11137434
3-Butyn-2-ol, 1,1,1-trifluoro-4-phenyl-
CID 11412978
4-(4-Fluorophenyl)but-3-YN-2-OL
CID 23006384

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol?
The IUPAC name of 1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol (CID 139254010) is 1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol.
What is the SMILES notation for 1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol?
The canonical SMILES for 1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol is OCCOCC(O)C#Cc1ccccc1.
What is the InChIKey of 1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol?
The InChIKey is MVPSXAZVQGATST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-8-9-15-10-12(14)7-6-11-4-2-1-3-5-11/h1-5,12-14H,8-10H2.
What are the key properties of 1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol?
1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol has a molecular weight of 206.24 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxy)-4-phenylbut-3-yn-2-ol is sourced from PubChem (CID 139254010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).