ethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate

C12H19BrO3 — CID 10946215

IUPACethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate
SMILESCCOC(=O)C(C)(Br)C(=O)CCC=C(C)C
InChIInChI=1S/C12H19BrO3/c1-5-16-11(15)12(4,13)10(14)8-6-7-9(2)3/h7H,5-6,8H2,1-4H3
InChIKeyMKKZRWMEFIPEKH-UHFFFAOYSA-N
MW291.19 g/mol
LogP3.02
Rot. Bonds6

About ethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate

ethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate (PubChem CID 10946215) has the molecular formula C12H19BrO3 and a molecular weight of 291.19 g/mol. Its IUPAC name is ethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate.

Molecular Properties

Compound Nameethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate
PubChem CID10946215
Molecular FormulaC12H19BrO3
Molecular Weight291.19 g/mol
Exact Mass290.05
IUPAC Nameethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate
SMILESCCOC(=O)C(C)(Br)C(=O)CCC=C(C)C
InChIInChI=1S/C12H19BrO3/c1-5-16-11(15)12(4,13)10(14)8-6-7-9(2)3/h7H,5-6,8H2,1-4H3
InChIKeyMKKZRWMEFIPEKH-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.02
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-2,7-dimethyl-3-oxooct-6-enoate?
The IUPAC name of ethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate (CID 10946215) is ethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate.
What is the SMILES notation for ethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate?
The canonical SMILES for ethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate is CCOC(=O)C(C)(Br)C(=O)CCC=C(C)C.
What is the InChIKey of ethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate?
The InChIKey is MKKZRWMEFIPEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO3/c1-5-16-11(15)12(4,13)10(14)8-6-7-9(2)3/h7H,5-6,8H2,1-4H3.
What are the key properties of ethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate?
ethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate has a molecular weight of 291.19 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2,7-dimethyl-3-oxooct-6-enoate is sourced from PubChem (CID 10946215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).