4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal

C13H12O3 — CID 170482549

IUPAC4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal
SMILESO=CCC=Cc1ccc2c(c1)C(=O)CCO2
InChIInChI=1S/C13H12O3/c14-7-2-1-3-10-4-5-13-11(9-10)12(15)6-8-16-13/h1,3-5,7,9H,2,6,8H2
InChIKeyZDFTZXAKWLNYPT-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.25
Rot. Bonds3

About 4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal

4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal (PubChem CID 170482549) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal.

Molecular Properties

Compound Name4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal
PubChem CID170482549
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal
SMILESO=CCC=Cc1ccc2c(c1)C(=O)CCO2
InChIInChI=1S/C13H12O3/c14-7-2-1-3-10-4-5-13-11(9-10)12(15)6-8-16-13/h1,3-5,7,9H,2,6,8H2
InChIKeyZDFTZXAKWLNYPT-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.25
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-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal?
The IUPAC name of 4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal (CID 170482549) is 4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal.
What is the SMILES notation for 4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal?
The canonical SMILES for 4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal is O=CCC=Cc1ccc2c(c1)C(=O)CCO2.
What is the InChIKey of 4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal?
The InChIKey is ZDFTZXAKWLNYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-7-2-1-3-10-4-5-13-11(9-10)12(15)6-8-16-13/h1,3-5,7,9H,2,6,8H2.
What are the key properties of 4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal?
4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal has a molecular weight of 216.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-2,3-dihydrochromen-6-yl)but-3-enal is sourced from PubChem (CID 170482549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).