sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate

C10H15NaO4 — CID 173414595

IUPACsodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(C)(C)CC1=O.[H-].[Na+]
InChIInChI=1S/C10H14O4.Na.H/c1-10(2)4-6(11)8(7(12)5-10)9(13)14-3;;/h8H,4-5H2,1-3H3;;/q;+1;-1
InChIKeyHTEOZRXLJLGIRF-UHFFFAOYSA-N
MW222.22 g/mol
LogP-2.15
Rot. Bonds1

About sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate

sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate (PubChem CID 173414595) has the molecular formula C10H15NaO4 and a molecular weight of 222.22 g/mol. Its IUPAC name is sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
PubChem CID173414595
Molecular FormulaC10H15NaO4
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Namesodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(C)(C)CC1=O.[H-].[Na+]
InChIInChI=1S/C10H14O4.Na.H/c1-10(2)4-6(11)8(7(12)5-10)9(13)14-3;;/h8H,4-5H2,1-3H3;;/q;+1;-1
InChIKeyHTEOZRXLJLGIRF-UHFFFAOYSA-N
XLogP-2.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-2.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate (CID 173414595) is sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate is COC(=O)C1C(=O)CC(C)(C)CC1=O.[H-].[Na+].
What is the InChIKey of sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate?
The InChIKey is HTEOZRXLJLGIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.Na.H/c1-10(2)4-6(11)8(7(12)5-10)9(13)14-3;;/h8H,4-5H2,1-3H3;;/q;+1;-1.
What are the key properties of sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate?
sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate has a molecular weight of 222.22 g/mol, XLogP of -2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 173414595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).