ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate

C12H21BrO4 — CID 11077745

IUPACethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate
SMILESCCOC(=O)/C=C\CC(CBr)(OCC)OCC
InChIInChI=1S/C12H21BrO4/c1-4-15-11(14)8-7-9-12(10-13,16-5-2)17-6-3/h7-8H,4-6,9-10H2,1-3H3/b8-7-
InChIKeyUYAUESRHKWFESW-FPLPWBNLSA-N
MW309.20 g/mol
LogP2.66
Rot. Bonds9

About ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate

ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate (PubChem CID 11077745) has the molecular formula C12H21BrO4 and a molecular weight of 309.20 g/mol. Its IUPAC name is ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate
PubChem CID11077745
Molecular FormulaC12H21BrO4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Nameethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate
SMILESCCOC(=O)/C=C\CC(CBr)(OCC)OCC
InChIInChI=1S/C12H21BrO4/c1-4-15-11(14)8-7-9-12(10-13,16-5-2)17-6-3/h7-8H,4-6,9-10H2,1-3H3/b8-7-
InChIKeyUYAUESRHKWFESW-FPLPWBNLSA-N
XLogP2.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 52.66
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'}

Analyze ethyl (Z)-6-bromo-5,5-diethoxyhex-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

Ethyl (2E)-6-bromohex-2-enoate
CID 9991050
Ethyl (E)-7-bromohept-2-enoate
CID 10243149
ethyl (E)-8-bromooct-2-enoate
CID 10377360
ethyl (E)-4-((ethoxycarbonyl)oxy)pent-2-enoate
CID 10856891
ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate
CID 11140014
methyl (E)-4-ethoxycarbonyloxyhex-2-enoate
CID 13737894
ethyl (E,4R)-4-(methoxymethoxy)hex-2-enoate
CID 16128038
ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate
CID 16724575
(R,E)-tert-butyl 5-(2-bromoacetoxy)hex-2-enoate
CID 71770093
2-(4-bromo-1,1-diethoxybutyl)-2H-furan-5-one
CID 86240069
ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienoate
CID 101254295
ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate
CID 134890030

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate?
The IUPAC name of ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate (CID 11077745) is ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate.
What is the SMILES notation for ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate?
The canonical SMILES for ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate is CCOC(=O)/C=C\CC(CBr)(OCC)OCC.
What is the InChIKey of ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate?
The InChIKey is UYAUESRHKWFESW-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H21BrO4/c1-4-15-11(14)8-7-9-12(10-13,16-5-2)17-6-3/h7-8H,4-6,9-10H2,1-3H3/b8-7-.
What are the key properties of ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate?
ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate has a molecular weight of 309.20 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate is sourced from PubChem (CID 11077745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).