methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate

C10H15BrO3 — CID 11842770

IUPACmethyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate
SMILESCOC(=O)/C=C(\C)CCCC(=O)CBr
InChIInChI=1S/C10H15BrO3/c1-8(6-10(13)14-2)4-3-5-9(12)7-11/h6H,3-5,7H2,1-2H3/b8-6+
InChIKeyCZZMBCNENZZOQR-SOFGYWHQSA-N
MW263.13 g/mol
LogP2.24
Rot. Bonds6

About methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate

methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate (PubChem CID 11842770) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate
PubChem CID11842770
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Namemethyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate
SMILESCOC(=O)/C=C(\C)CCCC(=O)CBr
InChIInChI=1S/C10H15BrO3/c1-8(6-10(13)14-2)4-3-5-9(12)7-11/h6H,3-5,7H2,1-2H3/b8-6+
InChIKeyCZZMBCNENZZOQR-SOFGYWHQSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-2-(bromomethyl)-9-oxonon-2-enoate
CID 11119369
methyl (E)-3-methyl-6-oxoundec-2-enoate
CID 102321144
methyl (E)-3-methyl-6-oxohept-2-enoate
CID 102321150
tert-butyl (E)-8-bromo-7-oxooct-2-enoate
CID 11737862
methyl (E)-7-bromo-6-oxohept-2-enoate
CID 11842766
ethyl (E)-10-bromo-9-oxodec-2-enoate
CID 11842771
Kuzbmwhowowbnp-gqctyliasa-
CID 15519363
ethyl (E)-8-bromo-7-oxooct-2-enoate
CID 15519364
Kuzbmwhowowbnp-xqrvvysfsa-
CID 50936978
Methyl 4-bromo-2-methyl-3-oxocyclohepta-1,6-diene-1-carboxylate
CID 123190349
Methyl 2-(bromomethyl)-5-oxohex-2-enoate
CID 174913204
methyl (Z)-2-(bromomethyl)non-2-enoate
CID 11832244

Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate?
The IUPAC name of methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate (CID 11842770) is methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate.
What is the SMILES notation for methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate?
The canonical SMILES for methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate is COC(=O)/C=C(\C)CCCC(=O)CBr.
What is the InChIKey of methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate?
The InChIKey is CZZMBCNENZZOQR-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-8(6-10(13)14-2)4-3-5-9(12)7-11/h6H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate?
methyl (E)-8-bromo-3-methyl-7-oxooct-2-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 methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate is sourced from PubChem (CID 11842770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).