sodium 4-hydroxyhept-4-enoate

C7H11NaO3 — CID 88698086

IUPACsodium 4-hydroxyhept-4-enoate
SMILESCCC=C(O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C7H12O3.Na/c1-2-3-6(8)4-5-7(9)10;/h3,8H,2,4-5H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyNTHKZQANEFRZPJ-UHFFFAOYSA-M
MW166.15 g/mol
LogP-2.63
Rot. Bonds4

About sodium 4-hydroxyhept-4-enoate

sodium 4-hydroxyhept-4-enoate (PubChem CID 88698086) has the molecular formula C7H11NaO3 and a molecular weight of 166.15 g/mol. Its IUPAC name is sodium 4-hydroxyhept-4-enoate.

Molecular Properties

Compound Namesodium 4-hydroxyhept-4-enoate
PubChem CID88698086
Molecular FormulaC7H11NaO3
Molecular Weight166.15 g/mol
Exact Mass166.06
IUPAC Namesodium 4-hydroxyhept-4-enoate
SMILESCCC=C(O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C7H12O3.Na/c1-2-3-6(8)4-5-7(9)10;/h3,8H,2,4-5H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyNTHKZQANEFRZPJ-UHFFFAOYSA-M
XLogP-2.63
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 5-2.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxyhept-4-enoate?
The IUPAC name of sodium 4-hydroxyhept-4-enoate (CID 88698086) is sodium 4-hydroxyhept-4-enoate.
What is the SMILES notation for sodium 4-hydroxyhept-4-enoate?
The canonical SMILES for sodium 4-hydroxyhept-4-enoate is CCC=C(O)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-hydroxyhept-4-enoate?
The InChIKey is NTHKZQANEFRZPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O3.Na/c1-2-3-6(8)4-5-7(9)10;/h3,8H,2,4-5H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 4-hydroxyhept-4-enoate?
sodium 4-hydroxyhept-4-enoate has a molecular weight of 166.15 g/mol, XLogP of -2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxyhept-4-enoate is sourced from PubChem (CID 88698086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).