sodium 3-oxocyclohexene-1-carboxylate

C7H7NaO3 — CID 169189792

IUPACsodium 3-oxocyclohexene-1-carboxylate
SMILESO=C1C=C(C(=O)[O-])CCC1.[Na+]
InChIInChI=1S/C7H8O3.Na/c8-6-3-1-2-5(4-6)7(9)10;/h4H,1-3H2,(H,9,10);/q;+1/p-1
InChIKeyLDMGAINSSHSDFR-UHFFFAOYSA-M
MW162.12 g/mol
LogP-3.58
Rot. Bonds1

About sodium 3-oxocyclohexene-1-carboxylate

sodium 3-oxocyclohexene-1-carboxylate (PubChem CID 169189792) has the molecular formula C7H7NaO3 and a molecular weight of 162.12 g/mol. Its IUPAC name is sodium 3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namesodium 3-oxocyclohexene-1-carboxylate
PubChem CID169189792
Molecular FormulaC7H7NaO3
Molecular Weight162.12 g/mol
Exact Mass162.03
IUPAC Namesodium 3-oxocyclohexene-1-carboxylate
SMILESO=C1C=C(C(=O)[O-])CCC1.[Na+]
InChIInChI=1S/C7H8O3.Na/c8-6-3-1-2-5(4-6)7(9)10;/h4H,1-3H2,(H,9,10);/q;+1/p-1
InChIKeyLDMGAINSSHSDFR-UHFFFAOYSA-M
XLogP-3.58
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.12
LogP ≤ 5-3.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-oxocyclohexene-1-carboxylate?
The IUPAC name of sodium 3-oxocyclohexene-1-carboxylate (CID 169189792) is sodium 3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for sodium 3-oxocyclohexene-1-carboxylate?
The canonical SMILES for sodium 3-oxocyclohexene-1-carboxylate is O=C1C=C(C(=O)[O-])CCC1.[Na+].
What is the InChIKey of sodium 3-oxocyclohexene-1-carboxylate?
The InChIKey is LDMGAINSSHSDFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3.Na/c8-6-3-1-2-5(4-6)7(9)10;/h4H,1-3H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-oxocyclohexene-1-carboxylate?
sodium 3-oxocyclohexene-1-carboxylate has a molecular weight of 162.12 g/mol, XLogP of -3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 169189792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).