sodium 3-carboxynon-8-enoate

C10H15NaO4 — CID 102118555

IUPACsodium 3-carboxynon-8-enoate
SMILESC=CCCCCC(CC(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C10H16O4.Na/c1-2-3-4-5-6-8(10(13)14)7-9(11)12;/h2,8H,1,3-7H2,(H,11,12)(H,13,14);/q;+1/p-1
InChIKeyIOKRAKALRHJZMT-UHFFFAOYSA-M
MW222.22 g/mol
LogP-2.42
Rot. Bonds8

About sodium 3-carboxynon-8-enoate

sodium 3-carboxynon-8-enoate (PubChem CID 102118555) has the molecular formula C10H15NaO4 and a molecular weight of 222.22 g/mol. Its IUPAC name is sodium 3-carboxynon-8-enoate.

Molecular Properties

Compound Namesodium 3-carboxynon-8-enoate
PubChem CID102118555
Molecular FormulaC10H15NaO4
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Namesodium 3-carboxynon-8-enoate
SMILESC=CCCCCC(CC(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C10H16O4.Na/c1-2-3-4-5-6-8(10(13)14)7-9(11)12;/h2,8H,1,3-7H2,(H,11,12)(H,13,14);/q;+1/p-1
InChIKeyIOKRAKALRHJZMT-UHFFFAOYSA-M
XLogP-2.42
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-2.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-carboxynon-8-enoate?
The IUPAC name of sodium 3-carboxynon-8-enoate (CID 102118555) is sodium 3-carboxynon-8-enoate.
What is the SMILES notation for sodium 3-carboxynon-8-enoate?
The canonical SMILES for sodium 3-carboxynon-8-enoate is C=CCCCCC(CC(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium 3-carboxynon-8-enoate?
The InChIKey is IOKRAKALRHJZMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O4.Na/c1-2-3-4-5-6-8(10(13)14)7-9(11)12;/h2,8H,1,3-7H2,(H,11,12)(H,13,14);/q;+1/p-1.
What are the key properties of sodium 3-carboxynon-8-enoate?
sodium 3-carboxynon-8-enoate has a molecular weight of 222.22 g/mol, XLogP of -2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-carboxynon-8-enoate is sourced from PubChem (CID 102118555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).