dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate

C11H17BrO6 — CID 59885114

IUPACdimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate
SMILESCCOOC/C(Br)=C(/CCC(=O)OC)C(=O)OC
InChIInChI=1S/C11H17BrO6/c1-4-17-18-7-9(12)8(11(14)16-3)5-6-10(13)15-2/h4-7H2,1-3H3/b9-8+
InChIKeyUSCCSSXQPDQZRG-CMDGGOBGSA-N
MW325.16 g/mol
LogP1.73
Rot. Bonds8

About dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate

dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate (PubChem CID 59885114) has the molecular formula C11H17BrO6 and a molecular weight of 325.16 g/mol. Its IUPAC name is dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate
PubChem CID59885114
Molecular FormulaC11H17BrO6
Molecular Weight325.16 g/mol
Exact Mass324.02
IUPAC Namedimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate
SMILESCCOOC/C(Br)=C(/CCC(=O)OC)C(=O)OC
InChIInChI=1S/C11H17BrO6/c1-4-17-18-7-9(12)8(11(14)16-3)5-6-10(13)15-2/h4-7H2,1-3H3/b9-8+
InChIKeyUSCCSSXQPDQZRG-CMDGGOBGSA-N
XLogP1.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate?
The IUPAC name of dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate (CID 59885114) is dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate.
What is the SMILES notation for dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate?
The canonical SMILES for dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate is CCOOC/C(Br)=C(/CCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate?
The InChIKey is USCCSSXQPDQZRG-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H17BrO6/c1-4-17-18-7-9(12)8(11(14)16-3)5-6-10(13)15-2/h4-7H2,1-3H3/b9-8+.
What are the key properties of dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate?
dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate has a molecular weight of 325.16 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate is sourced from PubChem (CID 59885114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).