5-ethynyl-2,4-dimethoxybenzaldehyde

C11H10O3 — CID 102448041

IUPAC5-ethynyl-2,4-dimethoxybenzaldehyde
SMILESC#Cc1cc(C=O)c(OC)cc1OC
InChIInChI=1S/C11H10O3/c1-4-8-5-9(7-12)11(14-3)6-10(8)13-2/h1,5-7H,2-3H3
InChIKeyVGMDCJMUDGBBGR-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.50
Rot. Bonds3

About 5-ethynyl-2,4-dimethoxybenzaldehyde

5-ethynyl-2,4-dimethoxybenzaldehyde (PubChem CID 102448041) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 5-ethynyl-2,4-dimethoxybenzaldehyde.

Molecular Properties

Compound Name5-ethynyl-2,4-dimethoxybenzaldehyde
PubChem CID102448041
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name5-ethynyl-2,4-dimethoxybenzaldehyde
SMILESC#Cc1cc(C=O)c(OC)cc1OC
InChIInChI=1S/C11H10O3/c1-4-8-5-9(7-12)11(14-3)6-10(8)13-2/h1,5-7H,2-3H3
InChIKeyVGMDCJMUDGBBGR-UHFFFAOYSA-N
XLogP1.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile
CID 170475673
2-amino-4-methoxy-5-(2-trimethylsilylethynyl)benzaldehyde
CID 178068399
6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde
CID 164843046
4-ethynyl-2,5-dioctoxybenzaldehyde
CID 71440726
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2,5-dimethoxy-4-propoxybenzaldehyde
CID 614240
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
4-fluoro-2-methoxy-5-methylbenzaldehyde
CID 54566251
5-iodo-2-methoxy-4-methylbenzaldehyde
CID 130739044
2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170465172

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,4-dimethoxybenzaldehyde?
The IUPAC name of 5-ethynyl-2,4-dimethoxybenzaldehyde (CID 102448041) is 5-ethynyl-2,4-dimethoxybenzaldehyde.
What is the SMILES notation for 5-ethynyl-2,4-dimethoxybenzaldehyde?
The canonical SMILES for 5-ethynyl-2,4-dimethoxybenzaldehyde is C#Cc1cc(C=O)c(OC)cc1OC.
What is the InChIKey of 5-ethynyl-2,4-dimethoxybenzaldehyde?
The InChIKey is VGMDCJMUDGBBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-4-8-5-9(7-12)11(14-3)6-10(8)13-2/h1,5-7H,2-3H3.
What are the key properties of 5-ethynyl-2,4-dimethoxybenzaldehyde?
5-ethynyl-2,4-dimethoxybenzaldehyde has a molecular weight of 190.20 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,4-dimethoxybenzaldehyde is sourced from PubChem (CID 102448041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).