methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate

C12H15BrO4 — CID 85366182

IUPACmethyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate
SMILESCOC(=O)C(Br)=CCCC1(C)C(=O)CCC1=O
InChIInChI=1S/C12H15BrO4/c1-12(9(14)5-6-10(12)15)7-3-4-8(13)11(16)17-2/h4H,3,5-7H2,1-2H3
InChIKeyJDKYBXRWPRILQA-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.16
Rot. Bonds4

About methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate

methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate (PubChem CID 85366182) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate
PubChem CID85366182
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Namemethyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate
SMILESCOC(=O)C(Br)=CCCC1(C)C(=O)CCC1=O
InChIInChI=1S/C12H15BrO4/c1-12(9(14)5-6-10(12)15)7-3-4-8(13)11(16)17-2/h4H,3,5-7H2,1-2H3
InChIKeyJDKYBXRWPRILQA-UHFFFAOYSA-N
XLogP2.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-Methyl 5-(2'-methyl-1',3'-dioxocyclopent-2'-yl)-pent-2-enoate
CID 10331210
methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate
CID 11012121
methyl (E)-4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate
CID 73334384
ethyl (E)-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate
CID 101574905

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate?
The IUPAC name of methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate (CID 85366182) is methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate.
What is the SMILES notation for methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate?
The canonical SMILES for methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate is COC(=O)C(Br)=CCCC1(C)C(=O)CCC1=O.
What is the InChIKey of methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate?
The InChIKey is JDKYBXRWPRILQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-12(9(14)5-6-10(12)15)7-3-4-8(13)11(16)17-2/h4H,3,5-7H2,1-2H3.
What are the key properties of methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate?
methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate has a molecular weight of 303.15 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate is sourced from PubChem (CID 85366182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).