sodium 3-ethoxy-3-oxoprop-1-en-2-olate

C5H7NaO3 — CID 87313714

IUPACsodium 3-ethoxy-3-oxoprop-1-en-2-olate
SMILESC=C([O-])C(=O)OCC.[Na+]
InChIInChI=1S/C5H8O3.Na/c1-3-8-5(7)4(2)6;/h6H,2-3H2,1H3;/q;+1/p-1
InChIKeyKBDLBDCVRGGLKZ-UHFFFAOYSA-M
MW138.10 g/mol
LogP-3.57
Rot. Bonds2

About sodium 3-ethoxy-3-oxoprop-1-en-2-olate

sodium 3-ethoxy-3-oxoprop-1-en-2-olate (PubChem CID 87313714) has the molecular formula C5H7NaO3 and a molecular weight of 138.10 g/mol. Its IUPAC name is sodium 3-ethoxy-3-oxoprop-1-en-2-olate.

Molecular Properties

Compound Namesodium 3-ethoxy-3-oxoprop-1-en-2-olate
PubChem CID87313714
Molecular FormulaC5H7NaO3
Molecular Weight138.10 g/mol
Exact Mass138.03
IUPAC Namesodium 3-ethoxy-3-oxoprop-1-en-2-olate
SMILESC=C([O-])C(=O)OCC.[Na+]
InChIInChI=1S/C5H8O3.Na/c1-3-8-5(7)4(2)6;/h6H,2-3H2,1H3;/q;+1/p-1
InChIKeyKBDLBDCVRGGLKZ-UHFFFAOYSA-M
XLogP-3.57
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.10
LogP ≤ 5-3.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium ethyl 2-methylprop-2-enoate
CID 23346885
potassium 2-ethoxy-2-oxoacetate
CID 23678856
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
ethyl 2-methylprop-2-enoate
CID 130475774
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
azanium 2-ethoxy-2-oxoacetate
CID 141289359
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;methane
CID 159235789
CID 159370772
CID 159370772
ethyl 2-methanidylprop-2-enoate;tungsten
CID 59905114
CID 175995571
CID 175995571

Frequently Asked Questions

What is the IUPAC name of sodium 3-ethoxy-3-oxoprop-1-en-2-olate?
The IUPAC name of sodium 3-ethoxy-3-oxoprop-1-en-2-olate (CID 87313714) is sodium 3-ethoxy-3-oxoprop-1-en-2-olate.
What is the SMILES notation for sodium 3-ethoxy-3-oxoprop-1-en-2-olate?
The canonical SMILES for sodium 3-ethoxy-3-oxoprop-1-en-2-olate is C=C([O-])C(=O)OCC.[Na+].
What is the InChIKey of sodium 3-ethoxy-3-oxoprop-1-en-2-olate?
The InChIKey is KBDLBDCVRGGLKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O3.Na/c1-3-8-5(7)4(2)6;/h6H,2-3H2,1H3;/q;+1/p-1.
What are the key properties of sodium 3-ethoxy-3-oxoprop-1-en-2-olate?
sodium 3-ethoxy-3-oxoprop-1-en-2-olate has a molecular weight of 138.10 g/mol, XLogP of -3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethoxy-3-oxoprop-1-en-2-olate is sourced from PubChem (CID 87313714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).