1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol

C14H14O2 — CID 25257989

IUPAC1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol
SMILESC#CCC(O)c1ccccc1C#CCOC
InChIInChI=1S/C14H14O2/c1-3-7-14(15)13-10-5-4-8-12(13)9-6-11-16-2/h1,4-5,8,10,14-15H,7,11H2,2H3
InChIKeyXYCILBVAQLWWDY-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.74
Rot. Bonds3

About 1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol

1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol (PubChem CID 25257989) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol
PubChem CID25257989
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol
SMILESC#CCC(O)c1ccccc1C#CCOC
InChIInChI=1S/C14H14O2/c1-3-7-14(15)13-10-5-4-8-12(13)9-6-11-16-2/h1,4-5,8,10,14-15H,7,11H2,2H3
InChIKeyXYCILBVAQLWWDY-UHFFFAOYSA-N
XLogP1.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol (CID 25257989) is 1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol is C#CCC(O)c1ccccc1C#CCOC.
What is the InChIKey of 1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol?
The InChIKey is XYCILBVAQLWWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-3-7-14(15)13-10-5-4-8-12(13)9-6-11-16-2/h1,4-5,8,10,14-15H,7,11H2,2H3.
What are the key properties of 1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol?
1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol has a molecular weight of 214.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 25257989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).