sodium 4-oxohex-5-enoate

C6H7NaO3 — CID 23682589

IUPACsodium 4-oxohex-5-enoate
SMILESC=CC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C6H8O3.Na/c1-2-5(7)3-4-6(8)9;/h2H,1,3-4H2,(H,8,9);/q;+1/p-1
InChIKeyKTGNXKIPQSGHOB-UHFFFAOYSA-M
MW150.11 g/mol
LogP-3.72
Rot. Bonds4

About sodium 4-oxohex-5-enoate

sodium 4-oxohex-5-enoate (PubChem CID 23682589) has the molecular formula C6H7NaO3 and a molecular weight of 150.11 g/mol. Its IUPAC name is sodium 4-oxohex-5-enoate.

Molecular Properties

Compound Namesodium 4-oxohex-5-enoate
PubChem CID23682589
Molecular FormulaC6H7NaO3
Molecular Weight150.11 g/mol
Exact Mass150.03
IUPAC Namesodium 4-oxohex-5-enoate
SMILESC=CC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C6H8O3.Na/c1-2-5(7)3-4-6(8)9;/h2H,1,3-4H2,(H,8,9);/q;+1/p-1
InChIKeyKTGNXKIPQSGHOB-UHFFFAOYSA-M
XLogP-3.72
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.11
LogP ≤ 5-3.72
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-oxohex-5-enoate?
The IUPAC name of sodium 4-oxohex-5-enoate (CID 23682589) is sodium 4-oxohex-5-enoate.
What is the SMILES notation for sodium 4-oxohex-5-enoate?
The canonical SMILES for sodium 4-oxohex-5-enoate is C=CC(=O)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-oxohex-5-enoate?
The InChIKey is KTGNXKIPQSGHOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O3.Na/c1-2-5(7)3-4-6(8)9;/h2H,1,3-4H2,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 4-oxohex-5-enoate?
sodium 4-oxohex-5-enoate has a molecular weight of 150.11 g/mol, XLogP of -3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-oxohex-5-enoate is sourced from PubChem (CID 23682589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).