ethyl 6-bromo-3-oxohept-6-enoate

C9H13BrO3 — CID 15154859

IUPACethyl 6-bromo-3-oxohept-6-enoate
SMILESC=C(Br)CCC(=O)CC(=O)OCC
InChIInChI=1S/C9H13BrO3/c1-3-13-9(12)6-8(11)5-4-7(2)10/h2-6H2,1H3
InChIKeyDHPLNXQLFSLCOQ-UHFFFAOYSA-N
MW249.10 g/mol
LogP2.20
Rot. Bonds6

About ethyl 6-bromo-3-oxohept-6-enoate

ethyl 6-bromo-3-oxohept-6-enoate (PubChem CID 15154859) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is ethyl 6-bromo-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 6-bromo-3-oxohept-6-enoate
PubChem CID15154859
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Nameethyl 6-bromo-3-oxohept-6-enoate
SMILESC=C(Br)CCC(=O)CC(=O)OCC
InChIInChI=1S/C9H13BrO3/c1-3-13-9(12)6-8(11)5-4-7(2)10/h2-6H2,1H3
InChIKeyDHPLNXQLFSLCOQ-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-oxohept-6-enoate?
The IUPAC name of ethyl 6-bromo-3-oxohept-6-enoate (CID 15154859) is ethyl 6-bromo-3-oxohept-6-enoate.
What is the SMILES notation for ethyl 6-bromo-3-oxohept-6-enoate?
The canonical SMILES for ethyl 6-bromo-3-oxohept-6-enoate is C=C(Br)CCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 6-bromo-3-oxohept-6-enoate?
The InChIKey is DHPLNXQLFSLCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-3-13-9(12)6-8(11)5-4-7(2)10/h2-6H2,1H3.
What are the key properties of ethyl 6-bromo-3-oxohept-6-enoate?
ethyl 6-bromo-3-oxohept-6-enoate has a molecular weight of 249.10 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-oxohept-6-enoate is sourced from PubChem (CID 15154859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).