ethyl (E)-8-bromo-7-oxooct-2-enoate

C10H15BrO3 — CID 15519364

IUPACethyl (E)-8-bromo-7-oxooct-2-enoate
SMILESCCOC(=O)/C=C/CCCC(=O)CBr
InChIInChI=1S/C10H15BrO3/c1-2-14-10(13)7-5-3-4-6-9(12)8-11/h5,7H,2-4,6,8H2,1H3/b7-5+
InChIKeyUHWXCQCECSCNJT-FNORWQNLSA-N
MW263.13 g/mol
LogP2.24
Rot. Bonds7

About ethyl (E)-8-bromo-7-oxooct-2-enoate

ethyl (E)-8-bromo-7-oxooct-2-enoate (PubChem CID 15519364) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is ethyl (E)-8-bromo-7-oxooct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-8-bromo-7-oxooct-2-enoate
PubChem CID15519364
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Nameethyl (E)-8-bromo-7-oxooct-2-enoate
SMILESCCOC(=O)/C=C/CCCC(=O)CBr
InChIInChI=1S/C10H15BrO3/c1-2-14-10(13)7-5-3-4-6-9(12)8-11/h5,7H,2-4,6,8H2,1H3/b7-5+
InChIKeyUHWXCQCECSCNJT-FNORWQNLSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl (E)-9-hydroxy-6-oxonon-2-enoate
CID 101401306
ethyl 8-bromooct-2-enoate
CID 71343467
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CID 140620855
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
ethyl (E)-7-aminohept-2-enoate
CID 55267330
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
ethyl (2E)-6-bromohepta-2,6-dienoate
CID 131848479
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
ethyl (E)-7-hydroxyoct-2-enoate
CID 5368922
ethyl (2E,8E)-undeca-2,8,10-trienoate
CID 15013142
ethyl (E)-6-trimethylsilyloxyhex-2-enoate
CID 15947845

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-8-bromo-7-oxooct-2-enoate?
The IUPAC name of ethyl (E)-8-bromo-7-oxooct-2-enoate (CID 15519364) is ethyl (E)-8-bromo-7-oxooct-2-enoate.
What is the SMILES notation for ethyl (E)-8-bromo-7-oxooct-2-enoate?
The canonical SMILES for ethyl (E)-8-bromo-7-oxooct-2-enoate is CCOC(=O)/C=C/CCCC(=O)CBr.
What is the InChIKey of ethyl (E)-8-bromo-7-oxooct-2-enoate?
The InChIKey is UHWXCQCECSCNJT-FNORWQNLSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-2-14-10(13)7-5-3-4-6-9(12)8-11/h5,7H,2-4,6,8H2,1H3/b7-5+.
What are the key properties of ethyl (E)-8-bromo-7-oxooct-2-enoate?
ethyl (E)-8-bromo-7-oxooct-2-enoate has a molecular weight of 263.13 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-8-bromo-7-oxooct-2-enoate is sourced from PubChem (CID 15519364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).