4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol

C15H20O3 — CID 54974912

IUPAC4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
SMILESCCCOCCOc1cccc(C#CCCO)c1
InChIInChI=1S/C15H20O3/c1-2-10-17-11-12-18-15-8-5-7-14(13-15)6-3-4-9-16/h5,7-8,13,16H,2,4,9-12H2,1H3
InChIKeyBPHGXVLCYQAZLP-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.23
Rot. Bonds7

About 4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol

4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol (PubChem CID 54974912) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
PubChem CID54974912
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
SMILESCCCOCCOc1cccc(C#CCCO)c1
InChIInChI=1S/C15H20O3/c1-2-10-17-11-12-18-15-8-5-7-14(13-15)6-3-4-9-16/h5,7-8,13,16H,2,4,9-12H2,1H3
InChIKeyBPHGXVLCYQAZLP-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

4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
4-[3-[2-(2-cyclopropylethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 106203810
4-[3-(ethoxymethoxy)phenyl]but-3-yn-1-ol
CID 65369770
4-[3-[2-(diethylamino)ethoxy]phenyl]but-3-yn-1-ol
CID 54923470
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
4-[3-(2-propan-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
CID 54975022
1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
CID 54956194
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
4-[4-(2-ethoxyethoxy)phenyl]but-3-yn-1-ol
CID 60801474
4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
CID 63855411

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol (CID 54974912) is 4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol is CCCOCCOc1cccc(C#CCCO)c1.
What is the InChIKey of 4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol?
The InChIKey is BPHGXVLCYQAZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-10-17-11-12-18-15-8-5-7-14(13-15)6-3-4-9-16/h5,7-8,13,16H,2,4,9-12H2,1H3.
What are the key properties of 4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol?
4-[3-(2-propoxyethoxy)phenyl]but-3-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 4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 54974912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).