4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol

C16H20O3 — CID 63937286

IUPAC4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OC1CCOCC1
InChIInChI=1S/C16H20O3/c1-13-12-14(4-2-3-9-17)5-6-16(13)19-15-7-10-18-11-8-15/h5-6,12,15,17H,3,7-11H2,1H3
InChIKeyOTASRSGOIQFJSH-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.29
Rot. Bonds3

About 4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol

4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol (PubChem CID 63937286) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
PubChem CID63937286
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OC1CCOCC1
InChIInChI=1S/C16H20O3/c1-13-12-14(4-2-3-9-17)5-6-16(13)19-15-7-10-18-11-8-15/h5-6,12,15,17H,3,7-11H2,1H3
InChIKeyOTASRSGOIQFJSH-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol (CID 63937286) is 4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol is Cc1cc(C#CCCO)ccc1OC1CCOCC1.
What is the InChIKey of 4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol?
The InChIKey is OTASRSGOIQFJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-13-12-14(4-2-3-9-17)5-6-16(13)19-15-7-10-18-11-8-15/h5-6,12,15,17H,3,7-11H2,1H3.
What are the key properties of 4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol?
4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol has a molecular weight of 260.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 63937286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).