methyl (Z)-6-bromo-3-methylhex-2-enoate

C8H13BrO2 — CID 11333510

IUPACmethyl (Z)-6-bromo-3-methylhex-2-enoate
SMILESCOC(=O)/C=C(/C)CCCBr
InChIInChI=1S/C8H13BrO2/c1-7(4-3-5-9)6-8(10)11-2/h6H,3-5H2,1-2H3/b7-6-
InChIKeyAHVXOEUVZBNXBV-SREVYHEPSA-N
MW221.09 g/mol
LogP2.28
Rot. Bonds4

About methyl (Z)-6-bromo-3-methylhex-2-enoate

methyl (Z)-6-bromo-3-methylhex-2-enoate (PubChem CID 11333510) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is methyl (Z)-6-bromo-3-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-bromo-3-methylhex-2-enoate
PubChem CID11333510
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Namemethyl (Z)-6-bromo-3-methylhex-2-enoate
SMILESCOC(=O)/C=C(/C)CCCBr
InChIInChI=1S/C8H13BrO2/c1-7(4-3-5-9)6-8(10)11-2/h6H,3-5H2,1-2H3/b7-6-
InChIKeyAHVXOEUVZBNXBV-SREVYHEPSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-methyloct-2-enoate
CID 14332772
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
methyl (Z)-3-methylpent-2-enoate
CID 12524083
dimethyl (2E,6E)-3-methylocta-2,6-dienedioate
CID 15749232
dimethyl 2-(bromomethyl)but-2-enedioate
CID 54512079
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
methyl (Z)-4-bromo-3-methoxybut-2-enoate
CID 5374500
methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
CID 24976790
dimethyl 2-methylbut-2-enedioate
CID 12045
methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
CID 71369949
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl 20-bromoicosanoate
CID 155895697

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-bromo-3-methylhex-2-enoate?
The IUPAC name of methyl (Z)-6-bromo-3-methylhex-2-enoate (CID 11333510) is methyl (Z)-6-bromo-3-methylhex-2-enoate.
What is the SMILES notation for methyl (Z)-6-bromo-3-methylhex-2-enoate?
The canonical SMILES for methyl (Z)-6-bromo-3-methylhex-2-enoate is COC(=O)/C=C(/C)CCCBr.
What is the InChIKey of methyl (Z)-6-bromo-3-methylhex-2-enoate?
The InChIKey is AHVXOEUVZBNXBV-SREVYHEPSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-7(4-3-5-9)6-8(10)11-2/h6H,3-5H2,1-2H3/b7-6-.
What are the key properties of methyl (Z)-6-bromo-3-methylhex-2-enoate?
methyl (Z)-6-bromo-3-methylhex-2-enoate has a molecular weight of 221.09 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-bromo-3-methylhex-2-enoate is sourced from PubChem (CID 11333510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).