methyl (Z)-8-bromo-7-oxooct-2-enoate

C9H13BrO3 — CID 50936978

IUPACmethyl (Z)-8-bromo-7-oxooct-2-enoate
SMILESCOC(=O)/C=C\CCCC(=O)CBr
InChIInChI=1S/C9H13BrO3/c1-13-9(12)6-4-2-3-5-8(11)7-10/h4,6H,2-3,5,7H2,1H3/b6-4-
InChIKeyKUZBMWHOWOWBNP-XQRVVYSFSA-N
MW249.10 g/mol
LogP1.85
Rot. Bonds6

About methyl (Z)-8-bromo-7-oxooct-2-enoate

methyl (Z)-8-bromo-7-oxooct-2-enoate (PubChem CID 50936978) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is methyl (Z)-8-bromo-7-oxooct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-8-bromo-7-oxooct-2-enoate
PubChem CID50936978
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Namemethyl (Z)-8-bromo-7-oxooct-2-enoate
SMILESCOC(=O)/C=C\CCCC(=O)CBr
InChIInChI=1S/C9H13BrO3/c1-13-9(12)6-4-2-3-5-8(11)7-10/h4,6H,2-3,5,7H2,1H3/b6-4-
InChIKeyKUZBMWHOWOWBNP-XQRVVYSFSA-N
XLogP1.85
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 ≤ 51.85
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

methyl (E)-7-bromohept-2-enoate
CID 20185568
Methyl 7-keto-2-octenoate
CID 85404840
methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate
CID 138965385
5-Bromo-4-oxohex-2-enoic acid, methyl ester
CID 5370375
methyl (E)-7-oxooct-2-enoate
CID 11116476
tert-butyl (E)-8-bromo-7-oxooct-2-enoate
CID 11737862
methyl (E)-7-bromo-6-oxohept-2-enoate
CID 11842766
methyl (E)-8-bromo-3-methyl-7-oxooct-2-enoate
CID 11842770
ethyl (E)-10-bromo-9-oxodec-2-enoate
CID 11842771
Kuzbmwhowowbnp-gqctyliasa-
CID 15519363
ethyl (E)-8-bromo-7-oxooct-2-enoate
CID 15519364
methyl (E)-4-bromooct-2-enoate
CID 12966241

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-8-bromo-7-oxooct-2-enoate?
The IUPAC name of methyl (Z)-8-bromo-7-oxooct-2-enoate (CID 50936978) is methyl (Z)-8-bromo-7-oxooct-2-enoate.
What is the SMILES notation for methyl (Z)-8-bromo-7-oxooct-2-enoate?
The canonical SMILES for methyl (Z)-8-bromo-7-oxooct-2-enoate is COC(=O)/C=C\CCCC(=O)CBr.
What is the InChIKey of methyl (Z)-8-bromo-7-oxooct-2-enoate?
The InChIKey is KUZBMWHOWOWBNP-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-13-9(12)6-4-2-3-5-8(11)7-10/h4,6H,2-3,5,7H2,1H3/b6-4-.
What are the key properties of methyl (Z)-8-bromo-7-oxooct-2-enoate?
methyl (Z)-8-bromo-7-oxooct-2-enoate has a molecular weight of 249.10 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-8-bromo-7-oxooct-2-enoate is sourced from PubChem (CID 50936978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).