methyl 4,4-dimethyl-3,5-dioxohexanoate

C9H14O4 — CID 125474437

IUPACmethyl 4,4-dimethyl-3,5-dioxohexanoate
SMILESCOC(=O)CC(=O)C(C)(C)C(C)=O
InChIInChI=1S/C9H14O4/c1-6(10)9(2,3)7(11)5-8(12)13-4/h5H2,1-4H3
InChIKeyAOYPJZAJSAPYOU-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.73
Rot. Bonds4

About methyl 4,4-dimethyl-3,5-dioxohexanoate

methyl 4,4-dimethyl-3,5-dioxohexanoate (PubChem CID 125474437) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 4,4-dimethyl-3,5-dioxohexanoate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-3,5-dioxohexanoate
PubChem CID125474437
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 4,4-dimethyl-3,5-dioxohexanoate
SMILESCOC(=O)CC(=O)C(C)(C)C(C)=O
InChIInChI=1S/C9H14O4/c1-6(10)9(2,3)7(11)5-8(12)13-4/h5H2,1-4H3
InChIKeyAOYPJZAJSAPYOU-UHFFFAOYSA-N
XLogP0.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.73
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 methyl 4,4-dimethyl-3,5-dioxohexanoate?
The IUPAC name of methyl 4,4-dimethyl-3,5-dioxohexanoate (CID 125474437) is methyl 4,4-dimethyl-3,5-dioxohexanoate.
What is the SMILES notation for methyl 4,4-dimethyl-3,5-dioxohexanoate?
The canonical SMILES for methyl 4,4-dimethyl-3,5-dioxohexanoate is COC(=O)CC(=O)C(C)(C)C(C)=O.
What is the InChIKey of methyl 4,4-dimethyl-3,5-dioxohexanoate?
The InChIKey is AOYPJZAJSAPYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(10)9(2,3)7(11)5-8(12)13-4/h5H2,1-4H3.
What are the key properties of methyl 4,4-dimethyl-3,5-dioxohexanoate?
methyl 4,4-dimethyl-3,5-dioxohexanoate has a molecular weight of 186.21 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-3,5-dioxohexanoate is sourced from PubChem (CID 125474437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).