sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate

C9H9NaO2 — CID 139880916

IUPACsodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate
SMILESC/C([O-])=C(\O)c1ccccc1.[Na+]
InChIInChI=1S/C9H10O2.Na/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-6,10-11H,1H3;/q;+1/p-1/b9-7+;
InChIKeyKWVUJAJTKUWJBY-BXTVWIJMSA-M
MW172.16 g/mol
LogP-1.70
Rot. Bonds1

About sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate

sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate (PubChem CID 139880916) has the molecular formula C9H9NaO2 and a molecular weight of 172.16 g/mol. Its IUPAC name is sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate.

Molecular Properties

Compound Namesodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate
PubChem CID139880916
Molecular FormulaC9H9NaO2
Molecular Weight172.16 g/mol
Exact Mass172.05
IUPAC Namesodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate
SMILESC/C([O-])=C(\O)c1ccccc1.[Na+]
InChIInChI=1S/C9H10O2.Na/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-6,10-11H,1H3;/q;+1/p-1/b9-7+;
InChIKeyKWVUJAJTKUWJBY-BXTVWIJMSA-M
XLogP-1.70
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,2-diphenylethene-1,2-diol
CID 11012436
2-fluoro-1-phenylprop-1-en-1-ol
CID 164853949
(E)-1,2-diphenylethene-1,2-diolate
CID 14292352
cobalt(3+) tribenzoate
CID 20537733
(Z)-2-methyl-1-phenylprop-1-ene-1,3-diol
CID 131346173
CID 12505640
CID 12505640
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715
(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
CID 102248734
ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280
sodium;formaldehyde;benzoate
CID 159976581
fluoromethane benzoate
CID 162095004

Frequently Asked Questions

What is the IUPAC name of sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate?
The IUPAC name of sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate (CID 139880916) is sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate.
What is the SMILES notation for sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate?
The canonical SMILES for sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate is C/C([O-])=C(\O)c1ccccc1.[Na+].
What is the InChIKey of sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate?
The InChIKey is KWVUJAJTKUWJBY-BXTVWIJMSA-M. The full InChI is InChI=1S/C9H10O2.Na/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-6,10-11H,1H3;/q;+1/p-1/b9-7+;.
What are the key properties of sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate?
sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate has a molecular weight of 172.16 g/mol, XLogP of -1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1-hydroxy-1-phenylprop-1-en-2-olate is sourced from PubChem (CID 139880916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).