4-ethynyl-3-methylbenzaldehyde

C10H8O — CID 20668704

IUPAC4-ethynyl-3-methylbenzaldehyde
SMILESC#Cc1ccc(C=O)cc1C
InChIInChI=1S/C10H8O/c1-3-10-5-4-9(7-11)6-8(10)2/h1,4-7H,2H3
InChIKeyZESXSSYVSOVNIB-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.79
Rot. Bonds1

About 4-ethynyl-3-methylbenzaldehyde

4-ethynyl-3-methylbenzaldehyde (PubChem CID 20668704) has the molecular formula C10H8O and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-ethynyl-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-ethynyl-3-methylbenzaldehyde
PubChem CID20668704
Molecular FormulaC10H8O
Molecular Weight144.17 g/mol
Exact Mass144.06
IUPAC Name4-ethynyl-3-methylbenzaldehyde
SMILESC#Cc1ccc(C=O)cc1C
InChIInChI=1S/C10H8O/c1-3-10-5-4-9(7-11)6-8(10)2/h1,4-7H,2H3
InChIKeyZESXSSYVSOVNIB-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3-methylbenzaldehyde?
The IUPAC name of 4-ethynyl-3-methylbenzaldehyde (CID 20668704) is 4-ethynyl-3-methylbenzaldehyde.
What is the SMILES notation for 4-ethynyl-3-methylbenzaldehyde?
The canonical SMILES for 4-ethynyl-3-methylbenzaldehyde is C#Cc1ccc(C=O)cc1C.
What is the InChIKey of 4-ethynyl-3-methylbenzaldehyde?
The InChIKey is ZESXSSYVSOVNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O/c1-3-10-5-4-9(7-11)6-8(10)2/h1,4-7H,2H3.
What are the key properties of 4-ethynyl-3-methylbenzaldehyde?
4-ethynyl-3-methylbenzaldehyde has a molecular weight of 144.17 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-3-methylbenzaldehyde is sourced from PubChem (CID 20668704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).