ethyl 2-bromo-2-methyl-3-oxohept-6-enoate

C10H15BrO3 — CID 12003344

IUPACethyl 2-bromo-2-methyl-3-oxohept-6-enoate
SMILESC=CCCC(=O)C(C)(Br)C(=O)OCC
InChIInChI=1S/C10H15BrO3/c1-4-6-7-8(12)10(3,11)9(13)14-5-2/h4H,1,5-7H2,2-3H3
InChIKeyKZMPAKWKNQZWHJ-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.24
Rot. Bonds6

About ethyl 2-bromo-2-methyl-3-oxohept-6-enoate

ethyl 2-bromo-2-methyl-3-oxohept-6-enoate (PubChem CID 12003344) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is ethyl 2-bromo-2-methyl-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 2-bromo-2-methyl-3-oxohept-6-enoate
PubChem CID12003344
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Nameethyl 2-bromo-2-methyl-3-oxohept-6-enoate
SMILESC=CCCC(=O)C(C)(Br)C(=O)OCC
InChIInChI=1S/C10H15BrO3/c1-4-6-7-8(12)10(3,11)9(13)14-5-2/h4H,1,5-7H2,2-3H3
InChIKeyKZMPAKWKNQZWHJ-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-methyl-3-oxohept-6-enoate?
The IUPAC name of ethyl 2-bromo-2-methyl-3-oxohept-6-enoate (CID 12003344) is ethyl 2-bromo-2-methyl-3-oxohept-6-enoate.
What is the SMILES notation for ethyl 2-bromo-2-methyl-3-oxohept-6-enoate?
The canonical SMILES for ethyl 2-bromo-2-methyl-3-oxohept-6-enoate is C=CCCC(=O)C(C)(Br)C(=O)OCC.
What is the InChIKey of ethyl 2-bromo-2-methyl-3-oxohept-6-enoate?
The InChIKey is KZMPAKWKNQZWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-4-6-7-8(12)10(3,11)9(13)14-5-2/h4H,1,5-7H2,2-3H3.
What are the key properties of ethyl 2-bromo-2-methyl-3-oxohept-6-enoate?
ethyl 2-bromo-2-methyl-3-oxohept-6-enoate has a molecular weight of 263.13 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-methyl-3-oxohept-6-enoate is sourced from PubChem (CID 12003344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).