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

C12H10O — CID 121007327

IUPAC3-(2-methylphenyl)penta-1,4-diyn-3-ol
SMILESC#CC(O)(C#C)c1ccccc1C
InChIInChI=1S/C12H10O/c1-4-12(13,5-2)11-9-7-6-8-10(11)3/h1-2,6-9,13H,3H3
InChIKeyHQFVKSPLEJKEJS-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.45
Rot. Bonds1

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

3-(2-methylphenyl)penta-1,4-diyn-3-ol (PubChem CID 121007327) has the molecular formula C12H10O and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-(2-methylphenyl)penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name3-(2-methylphenyl)penta-1,4-diyn-3-ol
PubChem CID121007327
Molecular FormulaC12H10O
Molecular Weight170.21 g/mol
Exact Mass170.07
IUPAC Name3-(2-methylphenyl)penta-1,4-diyn-3-ol
SMILESC#CC(O)(C#C)c1ccccc1C
InChIInChI=1S/C12H10O/c1-4-12(13,5-2)11-9-7-6-8-10(11)3/h1-2,6-9,13H,3H3
InChIKeyHQFVKSPLEJKEJS-UHFFFAOYSA-N
XLogP1.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)penta-1,4-diyn-3-ol?
The IUPAC name of 3-(2-methylphenyl)penta-1,4-diyn-3-ol (CID 121007327) is 3-(2-methylphenyl)penta-1,4-diyn-3-ol.
What is the SMILES notation for 3-(2-methylphenyl)penta-1,4-diyn-3-ol?
The canonical SMILES for 3-(2-methylphenyl)penta-1,4-diyn-3-ol is C#CC(O)(C#C)c1ccccc1C.
What is the InChIKey of 3-(2-methylphenyl)penta-1,4-diyn-3-ol?
The InChIKey is HQFVKSPLEJKEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O/c1-4-12(13,5-2)11-9-7-6-8-10(11)3/h1-2,6-9,13H,3H3.
What are the key properties of 3-(2-methylphenyl)penta-1,4-diyn-3-ol?
3-(2-methylphenyl)penta-1,4-diyn-3-ol has a molecular weight of 170.21 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)penta-1,4-diyn-3-ol is sourced from PubChem (CID 121007327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).