ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate

C11H16O4 — CID 178200058

IUPACethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)C1CC1(C)C
InChIInChI=1S/C11H16O4/c1-4-15-10(14)9(13)5-8(12)7-6-11(7,2)3/h7H,4-6H2,1-3H3
InChIKeyQIPGAZZIWLRGCM-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.12
Rot. Bonds5

About ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate

ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate (PubChem CID 178200058) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate
PubChem CID178200058
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)C1CC1(C)C
InChIInChI=1S/C11H16O4/c1-4-15-10(14)9(13)5-8(12)7-6-11(7,2)3/h7H,4-6H2,1-3H3
InChIKeyQIPGAZZIWLRGCM-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate (CID 178200058) is ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)C1CC1(C)C.
What is the InChIKey of ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate?
The InChIKey is QIPGAZZIWLRGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-15-10(14)9(13)5-8(12)7-6-11(7,2)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate?
ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate has a molecular weight of 212.24 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-dimethylcyclopropyl)-2,4-dioxobutanoate is sourced from PubChem (CID 178200058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).