3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol

C15H20O3 — CID 54956139

IUPAC3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
SMILESCCCCOCCOc1ccc(C#CCO)cc1
InChIInChI=1S/C15H20O3/c1-2-3-11-17-12-13-18-15-8-6-14(7-9-15)5-4-10-16/h6-9,16H,2-3,10-13H2,1H3
InChIKeyPYTBUZJJIRYXIY-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.23
Rot. Bonds7

About 3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol

3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 54956139) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
PubChem CID54956139
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
SMILESCCCCOCCOc1ccc(C#CCO)cc1
InChIInChI=1S/C15H20O3/c1-2-3-11-17-12-13-18-15-8-6-14(7-9-15)5-4-10-16/h6-9,16H,2-3,10-13H2,1H3
InChIKeyPYTBUZJJIRYXIY-UHFFFAOYSA-N
XLogP2.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
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-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 23626178
3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
CID 107754504
3-[4-(2-butoxyethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65203245
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
3-[4-(ethoxymethoxy)phenyl]prop-2-yn-1-ol
CID 65369709
4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]phenol
CID 104564324
4-[4-(2-ethoxyethoxy)phenyl]but-3-yn-1-ol
CID 60801474
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
3-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 54970283
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
1-(2-butoxyethoxy)-4-iodobenzene
CID 25259264

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol (CID 54956139) is 3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol is CCCCOCCOc1ccc(C#CCO)cc1.
What is the InChIKey of 3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is PYTBUZJJIRYXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-3-11-17-12-13-18-15-8-6-14(7-9-15)5-4-10-16/h6-9,16H,2-3,10-13H2,1H3.
What are the key properties of 3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol?
3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 248.32 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54956139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).