sodium;cyclohexane-1,4-dione;acetate

C8H11NaO4 — CID 175584436

IUPACsodium;cyclohexane-1,4-dione;acetate
SMILESCC(=O)[O-].O=C1CCC(=O)CC1.[Na+]
InChIInChI=1S/C6H8O2.C2H4O2.Na/c7-5-1-2-6(8)4-3-5;1-2(3)4;/h1-4H2;1H3,(H,3,4);/q;;+1/p-1
InChIKeyNRCXZQBXUIQINU-UHFFFAOYSA-M
MW194.16 g/mol
LogP-3.54
Rot. Bonds

About sodium;cyclohexane-1,4-dione;acetate

sodium;cyclohexane-1,4-dione;acetate (PubChem CID 175584436) has the molecular formula C8H11NaO4 and a molecular weight of 194.16 g/mol. Its IUPAC name is sodium;cyclohexane-1,4-dione;acetate.

Molecular Properties

Compound Namesodium;cyclohexane-1,4-dione;acetate
PubChem CID175584436
Molecular FormulaC8H11NaO4
Molecular Weight194.16 g/mol
Exact Mass194.06
IUPAC Namesodium;cyclohexane-1,4-dione;acetate
SMILESCC(=O)[O-].O=C1CCC(=O)CC1.[Na+]
InChIInChI=1S/C6H8O2.C2H4O2.Na/c7-5-1-2-6(8)4-3-5;1-2(3)4;/h1-4H2;1H3,(H,3,4);/q;;+1/p-1
InChIKeyNRCXZQBXUIQINU-UHFFFAOYSA-M
XLogP-3.54
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 5-3.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

calcium;cyclohexanone;diacetate
CID 175148585
cyclopropanone;propan-2-one
CID 68522509
nonasodium;nonaacetate
CID 173443222
sodium;cyclohexane-1,4-dione;hydroxide
CID 175584383
sodium;hydron;triacetate
CID 173121634
sodium;acetate;trihydrofluoride
CID 172761892
sodium;acetate;trihydrate
CID 23665404
tetrasodium;tetraacetate;hydrate
CID 141360802
sodium;alumane;acetate
CID 173418045
potassium;sodium;diacetate
CID 21470705
trisodium;acetate;carbonate
CID 169079974
disodium;sulfanide;acetate
CID 173135140

Frequently Asked Questions

What is the IUPAC name of sodium;cyclohexane-1,4-dione;acetate?
The IUPAC name of sodium;cyclohexane-1,4-dione;acetate (CID 175584436) is sodium;cyclohexane-1,4-dione;acetate.
What is the SMILES notation for sodium;cyclohexane-1,4-dione;acetate?
The canonical SMILES for sodium;cyclohexane-1,4-dione;acetate is CC(=O)[O-].O=C1CCC(=O)CC1.[Na+].
What is the InChIKey of sodium;cyclohexane-1,4-dione;acetate?
The InChIKey is NRCXZQBXUIQINU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O2.C2H4O2.Na/c7-5-1-2-6(8)4-3-5;1-2(3)4;/h1-4H2;1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;cyclohexane-1,4-dione;acetate?
sodium;cyclohexane-1,4-dione;acetate has a molecular weight of 194.16 g/mol, XLogP of -3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;cyclohexane-1,4-dione;acetate is sourced from PubChem (CID 175584436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).