sodium 4-methylidene-5-oxohexanoate

C7H9NaO3 — CID 23682588

IUPACsodium 4-methylidene-5-oxohexanoate
SMILESC=C(CCC(=O)[O-])C(C)=O.[Na+]
InChIInChI=1S/C7H10O3.Na/c1-5(6(2)8)3-4-7(9)10;/h1,3-4H2,2H3,(H,9,10);/q;+1/p-1
InChIKeyOVXKSJKEALOEEU-UHFFFAOYSA-M
MW164.14 g/mol
LogP-3.33
Rot. Bonds4

About sodium 4-methylidene-5-oxohexanoate

sodium 4-methylidene-5-oxohexanoate (PubChem CID 23682588) has the molecular formula C7H9NaO3 and a molecular weight of 164.14 g/mol. Its IUPAC name is sodium 4-methylidene-5-oxohexanoate.

Molecular Properties

Compound Namesodium 4-methylidene-5-oxohexanoate
PubChem CID23682588
Molecular FormulaC7H9NaO3
Molecular Weight164.14 g/mol
Exact Mass164.04
IUPAC Namesodium 4-methylidene-5-oxohexanoate
SMILESC=C(CCC(=O)[O-])C(C)=O.[Na+]
InChIInChI=1S/C7H10O3.Na/c1-5(6(2)8)3-4-7(9)10;/h1,3-4H2,2H3,(H,9,10);/q;+1/p-1
InChIKeyOVXKSJKEALOEEU-UHFFFAOYSA-M
XLogP-3.33
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 5-3.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-methylidene-5-oxohexanoate?
The IUPAC name of sodium 4-methylidene-5-oxohexanoate (CID 23682588) is sodium 4-methylidene-5-oxohexanoate.
What is the SMILES notation for sodium 4-methylidene-5-oxohexanoate?
The canonical SMILES for sodium 4-methylidene-5-oxohexanoate is C=C(CCC(=O)[O-])C(C)=O.[Na+].
What is the InChIKey of sodium 4-methylidene-5-oxohexanoate?
The InChIKey is OVXKSJKEALOEEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O3.Na/c1-5(6(2)8)3-4-7(9)10;/h1,3-4H2,2H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 4-methylidene-5-oxohexanoate?
sodium 4-methylidene-5-oxohexanoate has a molecular weight of 164.14 g/mol, XLogP of -3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methylidene-5-oxohexanoate is sourced from PubChem (CID 23682588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).