methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate

C8H9ClO4 — CID 25246958

IUPACmethyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)C(Cl)C(=O)C1CC1
InChIInChI=1S/C8H9ClO4/c1-13-8(12)7(11)5(9)6(10)4-2-3-4/h4-5H,2-3H2,1H3
InChIKeyMYHIFYXDMCCANH-UHFFFAOYSA-N
MW204.61 g/mol
LogP0.31
Rot. Bonds4

About methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate

methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate (PubChem CID 25246958) has the molecular formula C8H9ClO4 and a molecular weight of 204.61 g/mol. Its IUPAC name is methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate
PubChem CID25246958
Molecular FormulaC8H9ClO4
Molecular Weight204.61 g/mol
Exact Mass204.02
IUPAC Namemethyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)C(Cl)C(=O)C1CC1
InChIInChI=1S/C8H9ClO4/c1-13-8(12)7(11)5(9)6(10)4-2-3-4/h4-5H,2-3H2,1H3
InChIKeyMYHIFYXDMCCANH-UHFFFAOYSA-N
XLogP0.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate?
The IUPAC name of methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate (CID 25246958) is methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate.
What is the SMILES notation for methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate?
The canonical SMILES for methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate is COC(=O)C(=O)C(Cl)C(=O)C1CC1.
What is the InChIKey of methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate?
The InChIKey is MYHIFYXDMCCANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4/c1-13-8(12)7(11)5(9)6(10)4-2-3-4/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate?
methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate has a molecular weight of 204.61 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-cyclopropyl-2,4-dioxobutanoate is sourced from PubChem (CID 25246958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).