sodium 3-oxocyclohexen-1-olate

C6H7NaO2 — CID 637937

IUPACsodium 3-oxocyclohexen-1-olate
SMILESO=C1C=C([O-])CCC1.[Na+]
InChIInChI=1S/C6H8O2.Na/c7-5-2-1-3-6(8)4-5;/h4,7H,1-3H2;/q;+1/p-1
InChIKeyYFCIAIWWWOAZFA-UHFFFAOYSA-M
MW134.11 g/mol
LogP-3.01
Rot. Bonds

About sodium 3-oxocyclohexen-1-olate

sodium 3-oxocyclohexen-1-olate (PubChem CID 637937) has the molecular formula C6H7NaO2 and a molecular weight of 134.11 g/mol. Its IUPAC name is sodium 3-oxocyclohexen-1-olate.

Molecular Properties

Compound Namesodium 3-oxocyclohexen-1-olate
PubChem CID637937
Molecular FormulaC6H7NaO2
Molecular Weight134.11 g/mol
Exact Mass134.03
IUPAC Namesodium 3-oxocyclohexen-1-olate
SMILESO=C1C=C([O-])CCC1.[Na+]
InChIInChI=1S/C6H8O2.Na/c7-5-2-1-3-6(8)4-5;/h4,7H,1-3H2;/q;+1/p-1
InChIKeyYFCIAIWWWOAZFA-UHFFFAOYSA-M
XLogP-3.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.11
LogP ≤ 5-3.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 3-oxocyclohexen-1-olate?
The IUPAC name of sodium 3-oxocyclohexen-1-olate (CID 637937) is sodium 3-oxocyclohexen-1-olate.
What is the SMILES notation for sodium 3-oxocyclohexen-1-olate?
The canonical SMILES for sodium 3-oxocyclohexen-1-olate is O=C1C=C([O-])CCC1.[Na+].
What is the InChIKey of sodium 3-oxocyclohexen-1-olate?
The InChIKey is YFCIAIWWWOAZFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O2.Na/c7-5-2-1-3-6(8)4-5;/h4,7H,1-3H2;/q;+1/p-1.
What are the key properties of sodium 3-oxocyclohexen-1-olate?
sodium 3-oxocyclohexen-1-olate has a molecular weight of 134.11 g/mol, XLogP of -3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-oxocyclohexen-1-olate is sourced from PubChem (CID 637937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).