3-phenoxypropanal

C9H10O2 — CID 10986412

IUPAC3-phenoxypropanal
SMILESO=CCCOc1ccccc1
InChIInChI=1S/C9H10O2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-7H,4,8H2
InChIKeyPAXQETGAVVOTSQ-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.65
Rot. Bonds4

About 3-phenoxypropanal

3-phenoxypropanal (PubChem CID 10986412) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 3-phenoxypropanal.

Molecular Properties

Compound Name3-phenoxypropanal
PubChem CID10986412
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name3-phenoxypropanal
SMILESO=CCCOc1ccccc1
InChIInChI=1S/C9H10O2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-7H,4,8H2
InChIKeyPAXQETGAVVOTSQ-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-phenoxypropanal 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-phenoxypropanal?
The IUPAC name of 3-phenoxypropanal (CID 10986412) is 3-phenoxypropanal.
What is the SMILES notation for 3-phenoxypropanal?
The canonical SMILES for 3-phenoxypropanal is O=CCCOc1ccccc1.
What is the InChIKey of 3-phenoxypropanal?
The InChIKey is PAXQETGAVVOTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-7H,4,8H2.
What are the key properties of 3-phenoxypropanal?
3-phenoxypropanal has a molecular weight of 150.18 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropanal is sourced from PubChem (CID 10986412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).