methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate

C11H16O4 — CID 70348223

IUPACmethyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate
SMILESCOC(=O)CCCC1(C)C(=O)CCC1=O
InChIInChI=1S/C11H16O4/c1-11(7-3-4-10(14)15-2)8(12)5-6-9(11)13/h3-7H2,1-2H3
InChIKeyYUMWONZBKQHGOC-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.27
Rot. Bonds4

About methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate

methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate (PubChem CID 70348223) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate
PubChem CID70348223
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate
SMILESCOC(=O)CCCC1(C)C(=O)CCC1=O
InChIInChI=1S/C11H16O4/c1-11(7-3-4-10(14)15-2)8(12)5-6-9(11)13/h3-7H2,1-2H3
InChIKeyYUMWONZBKQHGOC-UHFFFAOYSA-N
XLogP1.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.27
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-(1-methyl-2,5-dioxocyclopentyl)butanoate?
The IUPAC name of methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate (CID 70348223) is methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate.
What is the SMILES notation for methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate?
The canonical SMILES for methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate is COC(=O)CCCC1(C)C(=O)CCC1=O.
What is the InChIKey of methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate?
The InChIKey is YUMWONZBKQHGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-11(7-3-4-10(14)15-2)8(12)5-6-9(11)13/h3-7H2,1-2H3.
What are the key properties of methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate?
methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate has a molecular weight of 212.24 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate is sourced from PubChem (CID 70348223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).