methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate

C11H19BrO4 — CID 100986934

IUPACmethyl (E)-6-bromo-5,5-diethoxyhex-2-enoate
SMILESCCOC(CBr)(C/C=C/C(=O)OC)OCC
InChIInChI=1S/C11H19BrO4/c1-4-15-11(9-12,16-5-2)8-6-7-10(13)14-3/h6-7H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyUUIQLHQIHYHIGT-VOTSOKGWSA-N
MW295.17 g/mol
LogP2.27
Rot. Bonds8

About methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate

methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate (PubChem CID 100986934) has the molecular formula C11H19BrO4 and a molecular weight of 295.17 g/mol. Its IUPAC name is methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-bromo-5,5-diethoxyhex-2-enoate
PubChem CID100986934
Molecular FormulaC11H19BrO4
Molecular Weight295.17 g/mol
Exact Mass294.05
IUPAC Namemethyl (E)-6-bromo-5,5-diethoxyhex-2-enoate
SMILESCCOC(CBr)(C/C=C/C(=O)OC)OCC
InChIInChI=1S/C11H19BrO4/c1-4-15-11(9-12,16-5-2)8-6-7-10(13)14-3/h6-7H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyUUIQLHQIHYHIGT-VOTSOKGWSA-N
XLogP2.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate?
The IUPAC name of methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate (CID 100986934) is methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate.
What is the SMILES notation for methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate?
The canonical SMILES for methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate is CCOC(CBr)(C/C=C/C(=O)OC)OCC.
What is the InChIKey of methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate?
The InChIKey is UUIQLHQIHYHIGT-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H19BrO4/c1-4-15-11(9-12,16-5-2)8-6-7-10(13)14-3/h6-7H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate?
methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate has a molecular weight of 295.17 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate is sourced from PubChem (CID 100986934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).