sodium ethyl 3-hydroxy-2-methylprop-2-enoate

C6H9NaO3 — CID 139239958

IUPACsodium ethyl 3-hydroxy-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=[C-]/O.[Na+]
InChIInChI=1S/C6H9O3.Na/c1-3-9-6(8)5(2)4-7;/h7H,3H2,1-2H3;/q-1;+1
InChIKeyXUEFRTJZRULQFN-UHFFFAOYSA-N
MW152.12 g/mol
LogP-2.18
Rot. Bonds2

About sodium ethyl 3-hydroxy-2-methylprop-2-enoate

sodium ethyl 3-hydroxy-2-methylprop-2-enoate (PubChem CID 139239958) has the molecular formula C6H9NaO3 and a molecular weight of 152.12 g/mol. Its IUPAC name is sodium ethyl 3-hydroxy-2-methylprop-2-enoate.

Molecular Properties

Compound Namesodium ethyl 3-hydroxy-2-methylprop-2-enoate
PubChem CID139239958
Molecular FormulaC6H9NaO3
Molecular Weight152.12 g/mol
Exact Mass152.04
IUPAC Namesodium ethyl 3-hydroxy-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=[C-]/O.[Na+]
InChIInChI=1S/C6H9O3.Na/c1-3-9-6(8)5(2)4-7;/h7H,3H2,1-2H3;/q-1;+1
InChIKeyXUEFRTJZRULQFN-UHFFFAOYSA-N
XLogP-2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.12
LogP ≤ 5-2.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium ethyl 3-hydroxy-2-methylprop-2-enoate?
The IUPAC name of sodium ethyl 3-hydroxy-2-methylprop-2-enoate (CID 139239958) is sodium ethyl 3-hydroxy-2-methylprop-2-enoate.
What is the SMILES notation for sodium ethyl 3-hydroxy-2-methylprop-2-enoate?
The canonical SMILES for sodium ethyl 3-hydroxy-2-methylprop-2-enoate is CCOC(=O)/C(C)=[C-]/O.[Na+].
What is the InChIKey of sodium ethyl 3-hydroxy-2-methylprop-2-enoate?
The InChIKey is XUEFRTJZRULQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O3.Na/c1-3-9-6(8)5(2)4-7;/h7H,3H2,1-2H3;/q-1;+1.
What are the key properties of sodium ethyl 3-hydroxy-2-methylprop-2-enoate?
sodium ethyl 3-hydroxy-2-methylprop-2-enoate has a molecular weight of 152.12 g/mol, XLogP of -2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium ethyl 3-hydroxy-2-methylprop-2-enoate is sourced from PubChem (CID 139239958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).