sodium;pentanedial;phenoxide

C11H13NaO3 — CID 23713260

IUPACsodium;pentanedial;phenoxide
SMILESO=CCCCC=O.[Na+].[O-]c1ccccc1
InChIInChI=1S/C6H6O.C5H8O2.Na/c7-6-4-2-1-3-5-6;6-4-2-1-3-5-7;/h1-5,7H;4-5H,1-3H2;/q;;+1/p-1
InChIKeyXBYTYIQKZDQJRE-UHFFFAOYSA-M
MW216.21 g/mol
LogP-1.68
Rot. Bonds4

About sodium;pentanedial;phenoxide

sodium;pentanedial;phenoxide (PubChem CID 23713260) has the molecular formula C11H13NaO3 and a molecular weight of 216.21 g/mol. Its IUPAC name is sodium;pentanedial;phenoxide.

Molecular Properties

Compound Namesodium;pentanedial;phenoxide
PubChem CID23713260
Molecular FormulaC11H13NaO3
Molecular Weight216.21 g/mol
Exact Mass216.08
IUPAC Namesodium;pentanedial;phenoxide
SMILESO=CCCCC=O.[Na+].[O-]c1ccccc1
InChIInChI=1S/C6H6O.C5H8O2.Na/c7-6-4-2-1-3-5-6;6-4-2-1-3-5-7;/h1-5,7H;4-5H,1-3H2;/q;;+1/p-1
InChIKeyXBYTYIQKZDQJRE-UHFFFAOYSA-M
XLogP-1.68
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 5-1.68
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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Related Compounds

formaldehyde, polymer with phenol, calcium salt
CID 44151932
formaldehyde, polymer with phenol, potassium salt
CID 44147020
Azanium;formaldehyde;phenoxide
CID 6453182
Oxaldehyde;phenol
CID 22672248
Ethylbenzene peroxide
CID 15817998
Allyldioxybenzene
CID 19986970
Propan-2-ylperoxybenzene
CID 57523889
Acetaldehyde;phenol
CID 87242142
Sodium phenoxide--formaldehyde (1/1/1)
CID 23685772
Allyltetraoxybenzol
CID 129889164
CID 134831452
CID 134831452
Cyclopentylidene(phenyl)oxidanium
CID 178411739

Frequently Asked Questions

What is the IUPAC name of sodium;pentanedial;phenoxide?
The IUPAC name of sodium;pentanedial;phenoxide (CID 23713260) is sodium;pentanedial;phenoxide.
What is the SMILES notation for sodium;pentanedial;phenoxide?
The canonical SMILES for sodium;pentanedial;phenoxide is O=CCCCC=O.[Na+].[O-]c1ccccc1.
What is the InChIKey of sodium;pentanedial;phenoxide?
The InChIKey is XBYTYIQKZDQJRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O.C5H8O2.Na/c7-6-4-2-1-3-5-6;6-4-2-1-3-5-7;/h1-5,7H;4-5H,1-3H2;/q;;+1/p-1.
What are the key properties of sodium;pentanedial;phenoxide?
sodium;pentanedial;phenoxide has a molecular weight of 216.21 g/mol, XLogP of -1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;pentanedial;phenoxide is sourced from PubChem (CID 23713260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).