4-propanoylphthalaldehyde

C11H10O3 — CID 118847024

IUPAC4-propanoylphthalaldehyde
SMILESCCC(=O)c1ccc(C=O)c(C=O)c1
InChIInChI=1S/C11H10O3/c1-2-11(14)8-3-4-9(6-12)10(5-8)7-13/h3-7H,2H2,1H3
InChIKeyAESLMUXIMBAIPZ-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.90
Rot. Bonds4

About 4-propanoylphthalaldehyde

4-propanoylphthalaldehyde (PubChem CID 118847024) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 4-propanoylphthalaldehyde.

Molecular Properties

Compound Name4-propanoylphthalaldehyde
PubChem CID118847024
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name4-propanoylphthalaldehyde
SMILESCCC(=O)c1ccc(C=O)c(C=O)c1
InChIInChI=1S/C11H10O3/c1-2-11(14)8-3-4-9(6-12)10(5-8)7-13/h3-7H,2H2,1H3
InChIKeyAESLMUXIMBAIPZ-UHFFFAOYSA-N
XLogP1.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propanoylphthalaldehyde?
The IUPAC name of 4-propanoylphthalaldehyde (CID 118847024) is 4-propanoylphthalaldehyde.
What is the SMILES notation for 4-propanoylphthalaldehyde?
The canonical SMILES for 4-propanoylphthalaldehyde is CCC(=O)c1ccc(C=O)c(C=O)c1.
What is the InChIKey of 4-propanoylphthalaldehyde?
The InChIKey is AESLMUXIMBAIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-2-11(14)8-3-4-9(6-12)10(5-8)7-13/h3-7H,2H2,1H3.
What are the key properties of 4-propanoylphthalaldehyde?
4-propanoylphthalaldehyde has a molecular weight of 190.20 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propanoylphthalaldehyde is sourced from PubChem (CID 118847024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).