sodium;2,2-dimethylcyclohexane-1,3-dione;hydride

C8H13NaO2 — CID 173462219

IUPACsodium;2,2-dimethylcyclohexane-1,3-dione;hydride
SMILESCC1(C)C(=O)CCCC1=O.[H-].[Na+]
InChIInChI=1S/C8H12O2.Na.H/c1-8(2)6(9)4-3-5-7(8)10;;/h3-5H2,1-2H3;;/q;+1;-1
InChIKeyWOSOCHFVUBWJHV-UHFFFAOYSA-N
MW164.18 g/mol
LogP-1.55
Rot. Bonds

About sodium;2,2-dimethylcyclohexane-1,3-dione;hydride

sodium;2,2-dimethylcyclohexane-1,3-dione;hydride (PubChem CID 173462219) has the molecular formula C8H13NaO2 and a molecular weight of 164.18 g/mol. Its IUPAC name is sodium;2,2-dimethylcyclohexane-1,3-dione;hydride.

Molecular Properties

Compound Namesodium;2,2-dimethylcyclohexane-1,3-dione;hydride
PubChem CID173462219
Molecular FormulaC8H13NaO2
Molecular Weight164.18 g/mol
Exact Mass164.08
IUPAC Namesodium;2,2-dimethylcyclohexane-1,3-dione;hydride
SMILESCC1(C)C(=O)CCCC1=O.[H-].[Na+]
InChIInChI=1S/C8H12O2.Na.H/c1-8(2)6(9)4-3-5-7(8)10;;/h3-5H2,1-2H3;;/q;+1;-1
InChIKeyWOSOCHFVUBWJHV-UHFFFAOYSA-N
XLogP-1.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-methylidenecyclopentan-1-one
CID 130031210
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(2R)-2-hydroxy-2-methylcyclopentan-1-one
CID 13397596
1,3,3-trimethylpiperidine-2,4-dione
CID 21448626
2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione
CID 125484295
sodium piperidine-2,6-dione
CID 22619648
2-acetyl-2-chlorocyclohexane-1,3-dione
CID 13483316
2,3,3-trihydroxy-2-methylcyclohexan-1-one
CID 67931536
(2S)-2-tert-butyl-2-methylcyclopentan-1-one
CID 58159062
2-(1-methyl-2,6-dioxocyclohexyl)propanoate
CID 57373667
2-ethyl-2-methylcyclooctane-1,5-dione
CID 141347991
2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one
CID 158688642

Frequently Asked Questions

What is the IUPAC name of sodium;2,2-dimethylcyclohexane-1,3-dione;hydride?
The IUPAC name of sodium;2,2-dimethylcyclohexane-1,3-dione;hydride (CID 173462219) is sodium;2,2-dimethylcyclohexane-1,3-dione;hydride.
What is the SMILES notation for sodium;2,2-dimethylcyclohexane-1,3-dione;hydride?
The canonical SMILES for sodium;2,2-dimethylcyclohexane-1,3-dione;hydride is CC1(C)C(=O)CCCC1=O.[H-].[Na+].
What is the InChIKey of sodium;2,2-dimethylcyclohexane-1,3-dione;hydride?
The InChIKey is WOSOCHFVUBWJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2.Na.H/c1-8(2)6(9)4-3-5-7(8)10;;/h3-5H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;2,2-dimethylcyclohexane-1,3-dione;hydride?
sodium;2,2-dimethylcyclohexane-1,3-dione;hydride has a molecular weight of 164.18 g/mol, XLogP of -1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2-dimethylcyclohexane-1,3-dione;hydride is sourced from PubChem (CID 173462219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).