4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one

C11H10O2 — CID 46934608

IUPAC4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one
SMILESCC(=O)C#Cc1ccccc1CO
InChIInChI=1S/C11H10O2/c1-9(13)6-7-10-4-2-3-5-11(10)8-12/h2-5,12H,8H2,1H3
InChIKeyIIBKDVUYBYXEAQ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.12
Rot. Bonds1

About 4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one

4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one (PubChem CID 46934608) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one
PubChem CID46934608
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one
SMILESCC(=O)C#Cc1ccccc1CO
InChIInChI=1S/C11H10O2/c1-9(13)6-7-10-4-2-3-5-11(10)8-12/h2-5,12H,8H2,1H3
InChIKeyIIBKDVUYBYXEAQ-UHFFFAOYSA-N
XLogP1.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-sulfanylprop-1-ynyl)phenyl]methanol
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methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate
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4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one
CID 118147499
2-[3-[2-(hydroxymethyl)phenyl]prop-2-ynyl]phenol
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4-[2-(hydroxymethyl)phenoxy]pentan-2-one
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4-(2-ethylphenyl)but-3-yn-1-ol
CID 130165779
[2-(hydroxymethyl)phenyl]methanol;methane
CID 143282166
N-[2-(hydroxymethyl)phenyl]acetamide;hydrochloride
CID 142950008
ethane;N-[2-(hydroxymethyl)phenyl]acetamide
CID 91162619
acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol
CID 71387319
[2-(2-pyrazin-2-ylethynyl)phenyl]methanol
CID 12063886
[2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one?
The IUPAC name of 4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one (CID 46934608) is 4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one.
What is the SMILES notation for 4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one?
The canonical SMILES for 4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one is CC(=O)C#Cc1ccccc1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one?
The InChIKey is IIBKDVUYBYXEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-9(13)6-7-10-4-2-3-5-11(10)8-12/h2-5,12H,8H2,1H3.
What are the key properties of 4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one?
4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one has a molecular weight of 174.20 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one is sourced from PubChem (CID 46934608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).