3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol

C16H20O3 — CID 62384806

IUPAC3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol
SMILESCc1ccc(OCC2CCOCC2)c(C#CCO)c1
InChIInChI=1S/C16H20O3/c1-13-4-5-16(15(11-13)3-2-8-17)19-12-14-6-9-18-10-7-14/h4-5,11,14,17H,6-10,12H2,1H3
InChIKeyZKGCZMAFBCNIDC-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.14
Rot. Bonds3

About 3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol

3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 62384806) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol
PubChem CID62384806
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol
SMILESCc1ccc(OCC2CCOCC2)c(C#CCO)c1
InChIInChI=1S/C16H20O3/c1-13-4-5-16(15(11-13)3-2-8-17)19-12-14-6-9-18-10-7-14/h4-5,11,14,17H,6-10,12H2,1H3
InChIKeyZKGCZMAFBCNIDC-UHFFFAOYSA-N
XLogP2.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-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 3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol (CID 62384806) is 3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol is Cc1ccc(OCC2CCOCC2)c(C#CCO)c1.
What is the InChIKey of 3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is ZKGCZMAFBCNIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-13-4-5-16(15(11-13)3-2-8-17)19-12-14-6-9-18-10-7-14/h4-5,11,14,17H,6-10,12H2,1H3.
What are the key properties of 3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol?
3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 260.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 62384806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).