tert-butyl (E)-6-bromohex-2-enoate

C10H17BrO2 — CID 10879487

IUPACtert-butyl (E)-6-bromohex-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCBr
InChIInChI=1S/C10H17BrO2/c1-10(2,3)13-9(12)7-5-4-6-8-11/h5,7H,4,6,8H2,1-3H3/b7-5+
InChIKeyFDSJLTLMOGXXCU-FNORWQNLSA-N
MW249.15 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl (E)-6-bromohex-2-enoate

tert-butyl (E)-6-bromohex-2-enoate (PubChem CID 10879487) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is tert-butyl (E)-6-bromohex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-bromohex-2-enoate
PubChem CID10879487
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Nametert-butyl (E)-6-bromohex-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCBr
InChIInChI=1S/C10H17BrO2/c1-10(2,3)13-9(12)7-5-4-6-8-11/h5,7H,4,6,8H2,1-3H3/b7-5+
InChIKeyFDSJLTLMOGXXCU-FNORWQNLSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-pent-2-enoate
CID 5463546
Ethyl (2E)-6-bromohex-2-enoate
CID 9991050
Ethyl (E)-7-bromohept-2-enoate
CID 10243149
t-butyl(E)-2,6-heptadienoate
CID 10986921
2-Pentenoic acid, 4-methyl-, 1,1-dimethylethyl ester, (E)-
CID 11745070
2-Pentenoic acid, 4-methyl-, 1,1-dimethylethyl ester, (E)-
CID 11745070
(E)-tert-Butyl hept-2-enoate
CID 15636290
methyl (E)-6-bromohex-2-enoate
CID 17797797
methyl (E)-7-bromohept-2-enoate
CID 20185568
tert-Butyl hex-2-enoate
CID 71354133
ethyl (E)-8-bromooct-2-enoate
CID 10377360
tert-butyl (E)-7-bromohept-2-enoate
CID 10539459

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-bromohex-2-enoate?
The IUPAC name of tert-butyl (E)-6-bromohex-2-enoate (CID 10879487) is tert-butyl (E)-6-bromohex-2-enoate.
What is the SMILES notation for tert-butyl (E)-6-bromohex-2-enoate?
The canonical SMILES for tert-butyl (E)-6-bromohex-2-enoate is CC(C)(C)OC(=O)/C=C/CCCBr.
What is the InChIKey of tert-butyl (E)-6-bromohex-2-enoate?
The InChIKey is FDSJLTLMOGXXCU-FNORWQNLSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-10(2,3)13-9(12)7-5-4-6-8-11/h5,7H,4,6,8H2,1-3H3/b7-5+.
What are the key properties of tert-butyl (E)-6-bromohex-2-enoate?
tert-butyl (E)-6-bromohex-2-enoate has a molecular weight of 249.15 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-bromohex-2-enoate is sourced from PubChem (CID 10879487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).