3-(2-methoxyphenyl)penta-1,4-diyn-3-ol

C12H10O2 — CID 11056360

IUPAC3-(2-methoxyphenyl)penta-1,4-diyn-3-ol
SMILESC#CC(O)(C#C)c1ccccc1OC
InChIInChI=1S/C12H10O2/c1-4-12(13,5-2)10-8-6-7-9-11(10)14-3/h1-2,6-9,13H,3H3
InChIKeyHJEXWMOUYRPWAS-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.15
Rot. Bonds2

About 3-(2-methoxyphenyl)penta-1,4-diyn-3-ol

3-(2-methoxyphenyl)penta-1,4-diyn-3-ol (PubChem CID 11056360) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name3-(2-methoxyphenyl)penta-1,4-diyn-3-ol
PubChem CID11056360
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name3-(2-methoxyphenyl)penta-1,4-diyn-3-ol
SMILESC#CC(O)(C#C)c1ccccc1OC
InChIInChI=1S/C12H10O2/c1-4-12(13,5-2)10-8-6-7-9-11(10)14-3/h1-2,6-9,13H,3H3
InChIKeyHJEXWMOUYRPWAS-UHFFFAOYSA-N
XLogP1.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.15
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

3-(2-methoxyphenyl)-1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ol
CID 15466235
2-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 591994
3-(2-methylphenyl)penta-1,4-diyn-3-ol
CID 121007327
3-(2-methoxyphenyl)-2,2,4,4-tetramethylpentan-3-ol
CID 606344
(2S)-1,1-bis(2-methoxyphenyl)propane-1,2-diol
CID 7707238
1-(2,6-dimethoxyphenyl)-1-(2-methoxyphenyl)ethanol
CID 116809641
(2S)-2-(2-methoxyphenyl)butan-2-ol
CID 93303591
2,2,2-trifluoro-1-(2-methoxyphenyl)-1-phenylethanol
CID 11778513
2-methoxy-1-(2-methoxyphenyl)-1-phenylethanol
CID 103465436
3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile
CID 79130467
3-hydroxy-3-(2-methoxyphenyl)butanenitrile
CID 79117864
(2R)-2-(2-methoxyphenyl)but-3-en-2-ol
CID 124509510

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)penta-1,4-diyn-3-ol?
The IUPAC name of 3-(2-methoxyphenyl)penta-1,4-diyn-3-ol (CID 11056360) is 3-(2-methoxyphenyl)penta-1,4-diyn-3-ol.
What is the SMILES notation for 3-(2-methoxyphenyl)penta-1,4-diyn-3-ol?
The canonical SMILES for 3-(2-methoxyphenyl)penta-1,4-diyn-3-ol is C#CC(O)(C#C)c1ccccc1OC.
What is the InChIKey of 3-(2-methoxyphenyl)penta-1,4-diyn-3-ol?
The InChIKey is HJEXWMOUYRPWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2/c1-4-12(13,5-2)10-8-6-7-9-11(10)14-3/h1-2,6-9,13H,3H3.
What are the key properties of 3-(2-methoxyphenyl)penta-1,4-diyn-3-ol?
3-(2-methoxyphenyl)penta-1,4-diyn-3-ol has a molecular weight of 186.21 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)penta-1,4-diyn-3-ol is sourced from PubChem (CID 11056360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).