3-phenylprop-1-yne-1,3-diol

C9H8O2 — CID 67894112

IUPAC3-phenylprop-1-yne-1,3-diol
SMILESOC#CC(O)c1ccccc1
InChIInChI=1S/C9H8O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H
InChIKeyIEURLESSIOKNLX-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.05
Rot. Bonds1

About 3-phenylprop-1-yne-1,3-diol

3-phenylprop-1-yne-1,3-diol (PubChem CID 67894112) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-phenylprop-1-yne-1,3-diol.

Molecular Properties

Compound Name3-phenylprop-1-yne-1,3-diol
PubChem CID67894112
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name3-phenylprop-1-yne-1,3-diol
SMILESOC#CC(O)c1ccccc1
InChIInChI=1S/C9H8O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H
InChIKeyIEURLESSIOKNLX-UHFFFAOYSA-N
XLogP1.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.05
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

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4-methyl-1-phenyl-4-trimethylsilylpent-2-yn-1-ol
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1,5-diphenylpent-2-yne-1,5-diol
CID 581819
3-ethylsulfanyl-1-phenylprop-2-yn-1-ol
CID 130122146
(1R)-1,5-diphenylpent-2-yn-1-ol
CID 15880987
3-[tert-butyl(dimethyl)silyl]-1-phenylprop-2-yn-1-ol
CID 2760369
(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol
CID 95737739
1,2-diphenylethane-1,2-diol
CID 159073808
3-chloropropan-1-ol;1-phenylbut-2-yn-1-ol
CID 162101855
1-phenyl-4-piperidin-1-ylbut-2-yn-1-ol
CID 2840251
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-1-yne-1,3-diol?
The IUPAC name of 3-phenylprop-1-yne-1,3-diol (CID 67894112) is 3-phenylprop-1-yne-1,3-diol.
What is the SMILES notation for 3-phenylprop-1-yne-1,3-diol?
The canonical SMILES for 3-phenylprop-1-yne-1,3-diol is OC#CC(O)c1ccccc1.
What is the InChIKey of 3-phenylprop-1-yne-1,3-diol?
The InChIKey is IEURLESSIOKNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H.
What are the key properties of 3-phenylprop-1-yne-1,3-diol?
3-phenylprop-1-yne-1,3-diol has a molecular weight of 148.16 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-1-yne-1,3-diol is sourced from PubChem (CID 67894112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).