1-naphthalen-2-ylbut-2-yne-1,4-diol

C14H12O2 — CID 46914649

IUPAC1-naphthalen-2-ylbut-2-yne-1,4-diol
SMILESOCC#CC(O)c1ccc2ccccc2c1
InChIInChI=1S/C14H12O2/c15-9-3-6-14(16)13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14-16H,9H2
InChIKeyGLADZWFXWFMUAB-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.87
Rot. Bonds1

About 1-naphthalen-2-ylbut-2-yne-1,4-diol

1-naphthalen-2-ylbut-2-yne-1,4-diol (PubChem CID 46914649) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-naphthalen-2-ylbut-2-yne-1,4-diol.

Molecular Properties

Compound Name1-naphthalen-2-ylbut-2-yne-1,4-diol
PubChem CID46914649
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name1-naphthalen-2-ylbut-2-yne-1,4-diol
SMILESOCC#CC(O)c1ccc2ccccc2c1
InChIInChI=1S/C14H12O2/c15-9-3-6-14(16)13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14-16H,9H2
InChIKeyGLADZWFXWFMUAB-UHFFFAOYSA-N
XLogP1.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-naphthalen-2-yl-3-trimethylsilylprop-2-yn-1-ol
CID 24851555
4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol
CID 101160197
amino(naphthalen-2-yl)methanol
CID 57110079
naphthalen-2-ylmethanediol
CID 22496827
[(6R)-6-hydroxy-6-naphthalen-2-ylhexa-2,4-diynyl] acetate
CID 102291904
(1S)-1-naphthalen-2-ylbutane-1,4-diol
CID 163077127
1-naphthalen-2-yl-2-phenylethanol
CID 2793947
ethane;1-naphthalen-2-ylpropan-1-ol
CID 143858826
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
3-amino-1-naphthalen-2-ylpropan-1-ol
CID 65184856
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
3-methyl-1-naphthalen-2-ylbutan-1-ol
CID 62717256

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-ylbut-2-yne-1,4-diol?
The IUPAC name of 1-naphthalen-2-ylbut-2-yne-1,4-diol (CID 46914649) is 1-naphthalen-2-ylbut-2-yne-1,4-diol.
What is the SMILES notation for 1-naphthalen-2-ylbut-2-yne-1,4-diol?
The canonical SMILES for 1-naphthalen-2-ylbut-2-yne-1,4-diol is OCC#CC(O)c1ccc2ccccc2c1.
What is the InChIKey of 1-naphthalen-2-ylbut-2-yne-1,4-diol?
The InChIKey is GLADZWFXWFMUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2/c15-9-3-6-14(16)13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14-16H,9H2.
What are the key properties of 1-naphthalen-2-ylbut-2-yne-1,4-diol?
1-naphthalen-2-ylbut-2-yne-1,4-diol has a molecular weight of 212.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-ylbut-2-yne-1,4-diol is sourced from PubChem (CID 46914649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).