ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate

C10H17BrO4 — CID 16724575

IUPACethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](CBr)OCOC
InChIInChI=1S/C10H17BrO4/c1-3-14-10(12)6-4-5-9(7-11)15-8-13-2/h4,6,9H,3,5,7-8H2,1-2H3/b6-4+/t9-/m0/s1
InChIKeySJMJGLVAMQOXIF-DNQSNQRASA-N
MW281.15 g/mol
LogP1.88
Rot. Bonds8

About ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate

ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate (PubChem CID 16724575) has the molecular formula C10H17BrO4 and a molecular weight of 281.15 g/mol. Its IUPAC name is ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate
PubChem CID16724575
Molecular FormulaC10H17BrO4
Molecular Weight281.15 g/mol
Exact Mass280.03
IUPAC Nameethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](CBr)OCOC
InChIInChI=1S/C10H17BrO4/c1-3-14-10(12)6-4-5-9(7-11)15-8-13-2/h4,6,9H,3,5,7-8H2,1-2H3/b6-4+/t9-/m0/s1
InChIKeySJMJGLVAMQOXIF-DNQSNQRASA-N
XLogP1.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 51.88
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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Related Compounds

ethyl (E)-4-((ethoxycarbonyl)oxy)pent-2-enoate
CID 10856891
methyl (E)-4-ethoxycarbonyloxyhex-2-enoate
CID 13737894
ethyl (E,4R)-4-(methoxymethoxy)hex-2-enoate
CID 16128038
(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 (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate
CID 134890030
ethyl (E,5S)-5-(methoxymethoxy)hept-2-enoate
CID 135039893
ethyl (Z)-4-((ethoxycarbonyl)oxy)pent-2-enoate
CID 172418787
Methyl (2E)-5-(1-ethoxyethoxy)-2-hexenoate
CID 5366376
ethyl (2E,6E)-9-bromonona-2,6-dienoate
CID 10753876
ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate
CID 11266144
[(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate
CID 72711461

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate?
The IUPAC name of ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate (CID 16724575) is ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate.
What is the SMILES notation for ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate?
The canonical SMILES for ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate is CCOC(=O)/C=C/C[C@@H](CBr)OCOC.
What is the InChIKey of ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate?
The InChIKey is SJMJGLVAMQOXIF-DNQSNQRASA-N. The full InChI is InChI=1S/C10H17BrO4/c1-3-14-10(12)6-4-5-9(7-11)15-8-13-2/h4,6,9H,3,5,7-8H2,1-2H3/b6-4+/t9-/m0/s1.
What are the key properties of ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate?
ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate has a molecular weight of 281.15 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate is sourced from PubChem (CID 16724575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).