1-(4-ethynyl-2-methylphenyl)ethanone

C11H10O — CID 21062242

IUPAC1-(4-ethynyl-2-methylphenyl)ethanone
SMILESC#Cc1ccc(C(C)=O)c(C)c1
InChIInChI=1S/C11H10O/c1-4-10-5-6-11(9(3)12)8(2)7-10/h1,5-7H,2-3H3
InChIKeyQFEUXJOELKSAQS-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.18
Rot. Bonds1

About 1-(4-ethynyl-2-methylphenyl)ethanone

1-(4-ethynyl-2-methylphenyl)ethanone (PubChem CID 21062242) has the molecular formula C11H10O and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-(4-ethynyl-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-ethynyl-2-methylphenyl)ethanone
PubChem CID21062242
Molecular FormulaC11H10O
Molecular Weight158.20 g/mol
Exact Mass158.07
IUPAC Name1-(4-ethynyl-2-methylphenyl)ethanone
SMILESC#Cc1ccc(C(C)=O)c(C)c1
InChIInChI=1S/C11H10O/c1-4-10-5-6-11(9(3)12)8(2)7-10/h1,5-7H,2-3H3
InChIKeyQFEUXJOELKSAQS-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
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 1-(4-ethynyl-2-methylphenyl)ethanone?
The IUPAC name of 1-(4-ethynyl-2-methylphenyl)ethanone (CID 21062242) is 1-(4-ethynyl-2-methylphenyl)ethanone.
What is the SMILES notation for 1-(4-ethynyl-2-methylphenyl)ethanone?
The canonical SMILES for 1-(4-ethynyl-2-methylphenyl)ethanone is C#Cc1ccc(C(C)=O)c(C)c1.
What is the InChIKey of 1-(4-ethynyl-2-methylphenyl)ethanone?
The InChIKey is QFEUXJOELKSAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O/c1-4-10-5-6-11(9(3)12)8(2)7-10/h1,5-7H,2-3H3.
What are the key properties of 1-(4-ethynyl-2-methylphenyl)ethanone?
1-(4-ethynyl-2-methylphenyl)ethanone has a molecular weight of 158.20 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynyl-2-methylphenyl)ethanone is sourced from PubChem (CID 21062242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).