3-[4-(2-oxoethyl)naphthalen-1-yl]propanal

C15H14O2 — CID 20528373

IUPAC3-[4-(2-oxoethyl)naphthalen-1-yl]propanal
SMILESO=CCCc1ccc(CC=O)c2ccccc12
InChIInChI=1S/C15H14O2/c16-10-3-4-12-7-8-13(9-11-17)15-6-2-1-5-14(12)15/h1-2,5-8,10-11H,3-4,9H2
InChIKeyVZBDEOAGOUDNTE-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.71
Rot. Bonds5

About 3-[4-(2-oxoethyl)naphthalen-1-yl]propanal

3-[4-(2-oxoethyl)naphthalen-1-yl]propanal (PubChem CID 20528373) has the molecular formula C15H14O2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-[4-(2-oxoethyl)naphthalen-1-yl]propanal.

Molecular Properties

Compound Name3-[4-(2-oxoethyl)naphthalen-1-yl]propanal
PubChem CID20528373
Molecular FormulaC15H14O2
Molecular Weight226.27 g/mol
Exact Mass226.10
IUPAC Name3-[4-(2-oxoethyl)naphthalen-1-yl]propanal
SMILESO=CCCc1ccc(CC=O)c2ccccc12
InChIInChI=1S/C15H14O2/c16-10-3-4-12-7-8-13(9-11-17)15-6-2-1-5-14(12)15/h1-2,5-8,10-11H,3-4,9H2
InChIKeyVZBDEOAGOUDNTE-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(2-oxoethyl)naphthalen-1-yl]propanal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-oxoethyl)naphthalen-1-yl]propanal?
The IUPAC name of 3-[4-(2-oxoethyl)naphthalen-1-yl]propanal (CID 20528373) is 3-[4-(2-oxoethyl)naphthalen-1-yl]propanal.
What is the SMILES notation for 3-[4-(2-oxoethyl)naphthalen-1-yl]propanal?
The canonical SMILES for 3-[4-(2-oxoethyl)naphthalen-1-yl]propanal is O=CCCc1ccc(CC=O)c2ccccc12.
What is the InChIKey of 3-[4-(2-oxoethyl)naphthalen-1-yl]propanal?
The InChIKey is VZBDEOAGOUDNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c16-10-3-4-12-7-8-13(9-11-17)15-6-2-1-5-14(12)15/h1-2,5-8,10-11H,3-4,9H2.
What are the key properties of 3-[4-(2-oxoethyl)naphthalen-1-yl]propanal?
3-[4-(2-oxoethyl)naphthalen-1-yl]propanal has a molecular weight of 226.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-oxoethyl)naphthalen-1-yl]propanal is sourced from PubChem (CID 20528373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).