sodium (E)-3-carboxyoct-4-enoate

C9H13NaO4 — CID 102118531

IUPACsodium (E)-3-carboxyoct-4-enoate
SMILESCCC/C=C/C(CC(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C9H14O4.Na/c1-2-3-4-5-7(9(12)13)6-8(10)11;/h4-5,7H,2-3,6H2,1H3,(H,10,11)(H,12,13);/q;+1/p-1/b5-4+;
InChIKeyOBOMXVHNUZDKIJ-FXRZFVDSSA-M
MW208.19 g/mol
LogP-2.81
Rot. Bonds6

About sodium (E)-3-carboxyoct-4-enoate

sodium (E)-3-carboxyoct-4-enoate (PubChem CID 102118531) has the molecular formula C9H13NaO4 and a molecular weight of 208.19 g/mol. Its IUPAC name is sodium (E)-3-carboxyoct-4-enoate.

Molecular Properties

Compound Namesodium (E)-3-carboxyoct-4-enoate
PubChem CID102118531
Molecular FormulaC9H13NaO4
Molecular Weight208.19 g/mol
Exact Mass208.07
IUPAC Namesodium (E)-3-carboxyoct-4-enoate
SMILESCCC/C=C/C(CC(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C9H14O4.Na/c1-2-3-4-5-7(9(12)13)6-8(10)11;/h4-5,7H,2-3,6H2,1H3,(H,10,11)(H,12,13);/q;+1/p-1/b5-4+;
InChIKeyOBOMXVHNUZDKIJ-FXRZFVDSSA-M
XLogP-2.81
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 5-2.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-carboxyoct-4-enoate?
The IUPAC name of sodium (E)-3-carboxyoct-4-enoate (CID 102118531) is sodium (E)-3-carboxyoct-4-enoate.
What is the SMILES notation for sodium (E)-3-carboxyoct-4-enoate?
The canonical SMILES for sodium (E)-3-carboxyoct-4-enoate is CCC/C=C/C(CC(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium (E)-3-carboxyoct-4-enoate?
The InChIKey is OBOMXVHNUZDKIJ-FXRZFVDSSA-M. The full InChI is InChI=1S/C9H14O4.Na/c1-2-3-4-5-7(9(12)13)6-8(10)11;/h4-5,7H,2-3,6H2,1H3,(H,10,11)(H,12,13);/q;+1/p-1/b5-4+;.
What are the key properties of sodium (E)-3-carboxyoct-4-enoate?
sodium (E)-3-carboxyoct-4-enoate has a molecular weight of 208.19 g/mol, XLogP of -2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-carboxyoct-4-enoate is sourced from PubChem (CID 102118531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).