4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol

C17H21FO3 — CID 116523040

IUPAC4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
SMILESCC1(C)CCC(COc2cc(F)cc(C#CCCO)c2)O1
InChIInChI=1S/C17H21FO3/c1-17(2)7-6-15(21-17)12-20-16-10-13(5-3-4-8-19)9-14(18)11-16/h9-11,15,19H,4,6-8,12H2,1-2H3
InChIKeyUBJGATLXMQIYOM-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.90
Rot. Bonds4

About 4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol

4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 116523040) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
PubChem CID116523040
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
SMILESCC1(C)CCC(COc2cc(F)cc(C#CCCO)c2)O1
InChIInChI=1S/C17H21FO3/c1-17(2)7-6-15(21-17)12-20-16-10-13(5-3-4-8-19)9-14(18)11-16/h9-11,15,19H,4,6-8,12H2,1-2H3
InChIKeyUBJGATLXMQIYOM-UHFFFAOYSA-N
XLogP2.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.90
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-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol (CID 116523040) is 4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol is CC1(C)CCC(COc2cc(F)cc(C#CCCO)c2)O1.
What is the InChIKey of 4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is UBJGATLXMQIYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c1-17(2)7-6-15(21-17)12-20-16-10-13(5-3-4-8-19)9-14(18)11-16/h9-11,15,19H,4,6-8,12H2,1-2H3.
What are the key properties of 4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol?
4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 292.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 116523040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).