3-(2-ethynylphenyl)propanal

C11H10O — CID 119081838

IUPAC3-(2-ethynylphenyl)propanal
SMILESC#Cc1ccccc1CCC=O
InChIInChI=1S/C11H10O/c1-2-10-6-3-4-7-11(10)8-5-9-12/h1,3-4,6-7,9H,5,8H2
InChIKeyVGEXPKLKVPPOLI-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.80
Rot. Bonds3

About 3-(2-ethynylphenyl)propanal

3-(2-ethynylphenyl)propanal (PubChem CID 119081838) has the molecular formula C11H10O and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-(2-ethynylphenyl)propanal.

Molecular Properties

Compound Name3-(2-ethynylphenyl)propanal
PubChem CID119081838
Molecular FormulaC11H10O
Molecular Weight158.20 g/mol
Exact Mass158.07
IUPAC Name3-(2-ethynylphenyl)propanal
SMILESC#Cc1ccccc1CCC=O
InChIInChI=1S/C11H10O/c1-2-10-6-3-4-7-11(10)8-5-9-12/h1,3-4,6-7,9H,5,8H2
InChIKeyVGEXPKLKVPPOLI-UHFFFAOYSA-N
XLogP1.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-ethynylphenyl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methylphenyl)propanal
CID 15191870
1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene
CID 175242226
2-(2-ethynylphenyl)acetamide
CID 53342997
2-(2-ethynylphenyl)ethyl-[2-(2-ethynylphenyl)ethyl-dimethylsilyl]oxy-dimethylsilane
CID 139701838
1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene
CID 175275866
1-ethynyl-2-(methylsulfanylmethyl)benzene
CID 129210852
3-(2-trimethylsilylphenyl)propanal
CID 54297414
2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione
CID 90051753
3-(2-bromo-3-methylphenyl)propanal
CID 117326157
1-bromo-4-[(2-ethynylphenyl)methyl]benzene
CID 170712885
3-(2-butylphenyl)propanal;propanal
CID 175603438
3-(3-oxopropyl)azulene-1-carbonitrile
CID 14545190

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethynylphenyl)propanal?
The IUPAC name of 3-(2-ethynylphenyl)propanal (CID 119081838) is 3-(2-ethynylphenyl)propanal.
What is the SMILES notation for 3-(2-ethynylphenyl)propanal?
The canonical SMILES for 3-(2-ethynylphenyl)propanal is C#Cc1ccccc1CCC=O.
What is the InChIKey of 3-(2-ethynylphenyl)propanal?
The InChIKey is VGEXPKLKVPPOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O/c1-2-10-6-3-4-7-11(10)8-5-9-12/h1,3-4,6-7,9H,5,8H2.
What are the key properties of 3-(2-ethynylphenyl)propanal?
3-(2-ethynylphenyl)propanal has a molecular weight of 158.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethynylphenyl)propanal is sourced from PubChem (CID 119081838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).