pentanedial phenoxide

C11H13O3- — CID 19777602

IUPACpentanedial phenoxide
SMILESO=CCCCC=O.[O-]c1ccccc1
InChIInChI=1S/C6H6O.C5H8O2/c7-6-4-2-1-3-5-6;6-4-2-1-3-5-7/h1-5,7H;4-5H,1-3H2/p-1
InChIKeyRSAGAWJKAQSCGM-UHFFFAOYSA-M
MW193.22 g/mol
LogP1.31
Rot. Bonds4

About pentanedial phenoxide

pentanedial phenoxide (PubChem CID 19777602) has the molecular formula C11H13O3- and a molecular weight of 193.22 g/mol. Its IUPAC name is pentanedial phenoxide.

Molecular Properties

Compound Namepentanedial phenoxide
PubChem CID19777602
Molecular FormulaC11H13O3-
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Namepentanedial phenoxide
SMILESO=CCCCC=O.[O-]c1ccccc1
InChIInChI=1S/C6H6O.C5H8O2/c7-6-4-2-1-3-5-6;6-4-2-1-3-5-7/h1-5,7H;4-5H,1-3H2/p-1
InChIKeyRSAGAWJKAQSCGM-UHFFFAOYSA-M
XLogP1.31
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentanedial phenoxide?
The IUPAC name of pentanedial phenoxide (CID 19777602) is pentanedial phenoxide.
What is the SMILES notation for pentanedial phenoxide?
The canonical SMILES for pentanedial phenoxide is O=CCCCC=O.[O-]c1ccccc1.
What is the InChIKey of pentanedial phenoxide?
The InChIKey is RSAGAWJKAQSCGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O.C5H8O2/c7-6-4-2-1-3-5-6;6-4-2-1-3-5-7/h1-5,7H;4-5H,1-3H2/p-1.
What are the key properties of pentanedial phenoxide?
pentanedial phenoxide has a molecular weight of 193.22 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentanedial phenoxide is sourced from PubChem (CID 19777602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).