2-(1H-phenalen-1-yl)propanedial

C16H12O2 — CID 174396888

IUPAC2-(1H-phenalen-1-yl)propanedial
SMILESO=CC(C=O)C1C=Cc2cccc3cccc1c23
InChIInChI=1S/C16H12O2/c17-9-13(10-18)14-8-7-12-4-1-3-11-5-2-6-15(14)16(11)12/h1-10,13-14H
InChIKeyXNKMSNLHIIEXNZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.96
Rot. Bonds3

About 2-(1H-phenalen-1-yl)propanedial

2-(1H-phenalen-1-yl)propanedial (PubChem CID 174396888) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(1H-phenalen-1-yl)propanedial.

Molecular Properties

Compound Name2-(1H-phenalen-1-yl)propanedial
PubChem CID174396888
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name2-(1H-phenalen-1-yl)propanedial
SMILESO=CC(C=O)C1C=Cc2cccc3cccc1c23
InChIInChI=1S/C16H12O2/c17-9-13(10-18)14-8-7-12-4-1-3-11-5-2-6-15(14)16(11)12/h1-10,13-14H
InChIKeyXNKMSNLHIIEXNZ-UHFFFAOYSA-N
XLogP2.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-phenalen-1-yl)propanedial?
The IUPAC name of 2-(1H-phenalen-1-yl)propanedial (CID 174396888) is 2-(1H-phenalen-1-yl)propanedial.
What is the SMILES notation for 2-(1H-phenalen-1-yl)propanedial?
The canonical SMILES for 2-(1H-phenalen-1-yl)propanedial is O=CC(C=O)C1C=Cc2cccc3cccc1c23.
What is the InChIKey of 2-(1H-phenalen-1-yl)propanedial?
The InChIKey is XNKMSNLHIIEXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c17-9-13(10-18)14-8-7-12-4-1-3-11-5-2-6-15(14)16(11)12/h1-10,13-14H.
What are the key properties of 2-(1H-phenalen-1-yl)propanedial?
2-(1H-phenalen-1-yl)propanedial has a molecular weight of 236.27 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-phenalen-1-yl)propanedial is sourced from PubChem (CID 174396888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).