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

C15H14O — CID 25257539

IUPAC1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol
SMILESC#CCC(O)c1ccccc1C#CC1CC1
InChIInChI=1S/C15H14O/c1-2-5-15(16)14-7-4-3-6-13(14)11-10-12-8-9-12/h1,3-4,6-7,12,15-16H,5,8-9H2
InChIKeyXUIQDMWEGVAOBU-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.50
Rot. Bonds2

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

1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol (PubChem CID 25257539) has the molecular formula C15H14O and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol
PubChem CID25257539
Molecular FormulaC15H14O
Molecular Weight210.28 g/mol
Exact Mass210.10
IUPAC Name1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol
SMILESC#CCC(O)c1ccccc1C#CC1CC1
InChIInChI=1S/C15H14O/c1-2-5-15(16)14-7-4-3-6-13(14)11-10-12-8-9-12/h1,3-4,6-7,12,15-16H,5,8-9H2
InChIKeyXUIQDMWEGVAOBU-UHFFFAOYSA-N
XLogP2.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methoxyprop-1-ynyl)phenyl]but-3-yn-1-ol
CID 25257989
2-(2-cyclohexylethynyl)phenol
CID 57038623
1-(2-cyclopropylethynyl)-2-ethylbenzene
CID 130055738
2-amino-1-(2-cyclohexylphenyl)ethanol
CID 83837309
1-(2-bromo-3-methylphenyl)but-3-yn-1-ol
CID 107985878
1-(2-cyclohexylethynyl)-2-methylbenzene
CID 154717619
4-[2-(2-fluorophenyl)ethynyl]-1-hydroxypiperidine
CID 141073780
3-amino-1-(2-cyclopropylphenyl)propan-1-ol
CID 79982961
methyl 2-(2-cyclohexylethynyl)benzoate
CID 50900175
1-(2-cyclopropylphenyl)-2-phenylethanol
CID 79983635
1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol
CID 65411928
2-cycloheptylbenzonitrile
CID 117288835

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol (CID 25257539) is 1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol is C#CCC(O)c1ccccc1C#CC1CC1.
What is the InChIKey of 1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol?
The InChIKey is XUIQDMWEGVAOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O/c1-2-5-15(16)14-7-4-3-6-13(14)11-10-12-8-9-12/h1,3-4,6-7,12,15-16H,5,8-9H2.
What are the key properties of 1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol?
1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol has a molecular weight of 210.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyclopropylethynyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 25257539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).