sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron

C8H9NaO4 — CID 70591363

IUPACsodium;cyclohex-4-ene-1,2-dicarboxylate;hydron
SMILESO=C([O-])C1CC=CCC1C(=O)[O-].[H+].[Na+]
InChIInChI=1S/C8H10O4.Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyDSQJWWZJQSSRHV-UHFFFAOYSA-M
MW192.15 g/mol
LogP-4.81
Rot. Bonds2

About sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron

sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron (PubChem CID 70591363) has the molecular formula C8H9NaO4 and a molecular weight of 192.15 g/mol. Its IUPAC name is sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron.

Molecular Properties

Compound Namesodium;cyclohex-4-ene-1,2-dicarboxylate;hydron
PubChem CID70591363
Molecular FormulaC8H9NaO4
Molecular Weight192.15 g/mol
Exact Mass192.04
IUPAC Namesodium;cyclohex-4-ene-1,2-dicarboxylate;hydron
SMILESO=C([O-])C1CC=CCC1C(=O)[O-].[H+].[Na+]
InChIInChI=1S/C8H10O4.Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyDSQJWWZJQSSRHV-UHFFFAOYSA-M
XLogP-4.81
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 5-4.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;cyclohex-4-ene-1,2-dicarboxylate;hydron?
The IUPAC name of sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron (CID 70591363) is sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron.
What is the SMILES notation for sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron?
The canonical SMILES for sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron is O=C([O-])C1CC=CCC1C(=O)[O-].[H+].[Na+].
What is the InChIKey of sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron?
The InChIKey is DSQJWWZJQSSRHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O4.Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12);/q;+1/p-1.
What are the key properties of sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron?
sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron has a molecular weight of 192.15 g/mol, XLogP of -4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron is sourced from PubChem (CID 70591363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).