tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate

C12H19BrO4 — CID 71770093

IUPACtert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate
SMILESC[C@H](C/C=C/C(=O)OC(C)(C)C)OC(=O)CBr
InChIInChI=1S/C12H19BrO4/c1-9(16-11(15)8-13)6-5-7-10(14)17-12(2,3)4/h5,7,9H,6,8H2,1-4H3/b7-5+/t9-/m1/s1
InChIKeyRXAPITCPFBGWSA-VPIOIWJLSA-N
MW307.18 g/mol
LogP2.60
Rot. Bonds5

About tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate

tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate (PubChem CID 71770093) has the molecular formula C12H19BrO4 and a molecular weight of 307.18 g/mol. Its IUPAC name is tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate
PubChem CID71770093
Molecular FormulaC12H19BrO4
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Nametert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate
SMILESC[C@H](C/C=C/C(=O)OC(C)(C)C)OC(=O)CBr
InChIInChI=1S/C12H19BrO4/c1-9(16-11(15)8-13)6-5-7-10(14)17-12(2,3)4/h5,7,9H,6,8H2,1-4H3/b7-5+/t9-/m1/s1
InChIKeyRXAPITCPFBGWSA-VPIOIWJLSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-7-bromohept-2-enoate
CID 10539459
tert-butyl (E)-6-bromohex-2-enoate
CID 10879487
ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate
CID 11140014
ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate
CID 16724575
tert-Butyl methyl octa-2,6-dienedioate
CID 71416757
8-O-tert-butyl 1-O-methyl (2E,6E)-octa-2,6-dienedioate
CID 92035900
Ethyl 5-eth-oxy-2,6-octadienoate
CID 129801994
tert-butyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate
CID 139264626
methyl (E)-5-acetoxyhex-2-enoate
CID 168267377
ethyl (2E,6E)-9-bromonona-2,6-dienoate
CID 10753876
[(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
tert-butyl (E)-6-acetyloxyhex-2-enoate
CID 21042187

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate?
The IUPAC name of tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate (CID 71770093) is tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate.
What is the SMILES notation for tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate?
The canonical SMILES for tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate is C[C@H](C/C=C/C(=O)OC(C)(C)C)OC(=O)CBr.
What is the InChIKey of tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate?
The InChIKey is RXAPITCPFBGWSA-VPIOIWJLSA-N. The full InChI is InChI=1S/C12H19BrO4/c1-9(16-11(15)8-13)6-5-7-10(14)17-12(2,3)4/h5,7,9H,6,8H2,1-4H3/b7-5+/t9-/m1/s1.
What are the key properties of tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate?
tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate has a molecular weight of 307.18 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,5R)-5-(2-bromoacetyl)oxyhex-2-enoate is sourced from PubChem (CID 71770093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).