sodium 5,5-dimethyl-3-oxocyclohexen-1-olate

C8H11NaO2 — CID 23668389

IUPACsodium 5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C=C([O-])C1.[Na+]
InChIInChI=1S/C8H12O2.Na/c1-8(2)4-6(9)3-7(10)5-8;/h3,9H,4-5H2,1-2H3;/q;+1/p-1
InChIKeySYLRBVZNDPVUME-UHFFFAOYSA-M
MW162.16 g/mol
LogP-2.38
Rot. Bonds

About sodium 5,5-dimethyl-3-oxocyclohexen-1-olate

sodium 5,5-dimethyl-3-oxocyclohexen-1-olate (PubChem CID 23668389) has the molecular formula C8H11NaO2 and a molecular weight of 162.16 g/mol. Its IUPAC name is sodium 5,5-dimethyl-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Namesodium 5,5-dimethyl-3-oxocyclohexen-1-olate
PubChem CID23668389
Molecular FormulaC8H11NaO2
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Namesodium 5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C=C([O-])C1.[Na+]
InChIInChI=1S/C8H12O2.Na/c1-8(2)4-6(9)3-7(10)5-8;/h3,9H,4-5H2,1-2H3;/q;+1/p-1
InChIKeySYLRBVZNDPVUME-UHFFFAOYSA-M
XLogP-2.38
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 5-2.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 5,5-dimethyl-3-oxocyclohexen-1-olate?
The IUPAC name of sodium 5,5-dimethyl-3-oxocyclohexen-1-olate (CID 23668389) is sodium 5,5-dimethyl-3-oxocyclohexen-1-olate.
What is the SMILES notation for sodium 5,5-dimethyl-3-oxocyclohexen-1-olate?
The canonical SMILES for sodium 5,5-dimethyl-3-oxocyclohexen-1-olate is CC1(C)CC(=O)C=C([O-])C1.[Na+].
What is the InChIKey of sodium 5,5-dimethyl-3-oxocyclohexen-1-olate?
The InChIKey is SYLRBVZNDPVUME-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O2.Na/c1-8(2)4-6(9)3-7(10)5-8;/h3,9H,4-5H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium 5,5-dimethyl-3-oxocyclohexen-1-olate?
sodium 5,5-dimethyl-3-oxocyclohexen-1-olate has a molecular weight of 162.16 g/mol, XLogP of -2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,5-dimethyl-3-oxocyclohexen-1-olate is sourced from PubChem (CID 23668389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).