sodium;2-methylprop-2-enoate;oxetan-2-one

C7H9NaO4 — CID 174930235

IUPACsodium;2-methylprop-2-enoate;oxetan-2-one
SMILESC=C(C)C(=O)[O-].O=C1CCO1.[Na+]
InChIInChI=1S/C4H6O2.C3H4O2.Na/c1-3(2)4(5)6;4-3-1-2-5-3;/h1H2,2H3,(H,5,6);1-2H2;/q;;+1/p-1
InChIKeyURSSJMVXQQPTQT-UHFFFAOYSA-M
MW180.13 g/mol
LogP-3.75
Rot. Bonds1

About sodium;2-methylprop-2-enoate;oxetan-2-one

sodium;2-methylprop-2-enoate;oxetan-2-one (PubChem CID 174930235) has the molecular formula C7H9NaO4 and a molecular weight of 180.13 g/mol. Its IUPAC name is sodium;2-methylprop-2-enoate;oxetan-2-one.

Molecular Properties

Compound Namesodium;2-methylprop-2-enoate;oxetan-2-one
PubChem CID174930235
Molecular FormulaC7H9NaO4
Molecular Weight180.13 g/mol
Exact Mass180.04
IUPAC Namesodium;2-methylprop-2-enoate;oxetan-2-one
SMILESC=C(C)C(=O)[O-].O=C1CCO1.[Na+]
InChIInChI=1S/C4H6O2.C3H4O2.Na/c1-3(2)4(5)6;4-3-1-2-5-3;/h1H2,2H3,(H,5,6);1-2H2;/q;;+1/p-1
InChIKeyURSSJMVXQQPTQT-UHFFFAOYSA-M
XLogP-3.75
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 5-3.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;ethene;2-methylprop-2-enoate
CID 23688925
2-methylprop-2-enoate
CID 19005746
tris(cyclododecane);bis(2-methylprop-2-enoate)
CID 22328247
bis(2-methylprop-2-enoate);samarium
CID 175299700
gadolinium(3+);tris(2-methylprop-2-enoate)
CID 162156326
hexakis(2-methylprop-2-enoate);molybdenum
CID 173015670
CID 159432817
CID 159432817
calcium;2-methylprop-2-enoate;chloride
CID 174912380
chromium(3+);2-methylprop-2-enoate;chloride
CID 19738661
sodium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159840606
CID 19601842
CID 19601842
2-methylprop-2-eneperoxoic acid;oxepan-2-one
CID 87105082

Frequently Asked Questions

What is the IUPAC name of sodium;2-methylprop-2-enoate;oxetan-2-one?
The IUPAC name of sodium;2-methylprop-2-enoate;oxetan-2-one (CID 174930235) is sodium;2-methylprop-2-enoate;oxetan-2-one.
What is the SMILES notation for sodium;2-methylprop-2-enoate;oxetan-2-one?
The canonical SMILES for sodium;2-methylprop-2-enoate;oxetan-2-one is C=C(C)C(=O)[O-].O=C1CCO1.[Na+].
What is the InChIKey of sodium;2-methylprop-2-enoate;oxetan-2-one?
The InChIKey is URSSJMVXQQPTQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O2.C3H4O2.Na/c1-3(2)4(5)6;4-3-1-2-5-3;/h1H2,2H3,(H,5,6);1-2H2;/q;;+1/p-1.
What are the key properties of sodium;2-methylprop-2-enoate;oxetan-2-one?
sodium;2-methylprop-2-enoate;oxetan-2-one has a molecular weight of 180.13 g/mol, XLogP of -3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-methylprop-2-enoate;oxetan-2-one is sourced from PubChem (CID 174930235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).