methyl (E)-2-bromo-4-methylpent-2-enoate

C7H11BrO2 — CID 102238346

IUPACmethyl (E)-2-bromo-4-methylpent-2-enoate
SMILESCOC(=O)/C(Br)=C\C(C)C
InChIInChI=1S/C7H11BrO2/c1-5(2)4-6(8)7(9)10-3/h4-5H,1-3H3/b6-4+
InChIKeyLINOZDDVUFCTBR-GQCTYLIASA-N
MW207.07 g/mol
LogP2.09
Rot. Bonds2

About methyl (E)-2-bromo-4-methylpent-2-enoate

methyl (E)-2-bromo-4-methylpent-2-enoate (PubChem CID 102238346) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is methyl (E)-2-bromo-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-bromo-4-methylpent-2-enoate
PubChem CID102238346
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Namemethyl (E)-2-bromo-4-methylpent-2-enoate
SMILESCOC(=O)/C(Br)=C\C(C)C
InChIInChI=1S/C7H11BrO2/c1-5(2)4-6(8)7(9)10-3/h4-5H,1-3H3/b6-4+
InChIKeyLINOZDDVUFCTBR-GQCTYLIASA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-bromobut-2-enoate
CID 6372571
methyl (Z)-2-acetyl-4-methylpent-2-enoate
CID 23247156
dimethyl 2-(2-methylpropylidene)butanedioate
CID 71332507
methyl (Z)-2-(1-chloroethenyl)-4-methylpent-2-enoate
CID 16742719
dimethyl oxalate
CID 11120
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl (2E,4S,5E)-6-iodo-2,4-dimethylhexa-2,5-dienoate
CID 11975139
methyl (E)-2,3,4-trimethylpent-2-enoate
CID 122645067
(E)-2-methoxy-4-methylpent-2-enal
CID 123990097
dimethyl oxalate;hydrochloride
CID 172754902
methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate
CID 11298226

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-bromo-4-methylpent-2-enoate?
The IUPAC name of methyl (E)-2-bromo-4-methylpent-2-enoate (CID 102238346) is methyl (E)-2-bromo-4-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-2-bromo-4-methylpent-2-enoate?
The canonical SMILES for methyl (E)-2-bromo-4-methylpent-2-enoate is COC(=O)/C(Br)=C\C(C)C.
What is the InChIKey of methyl (E)-2-bromo-4-methylpent-2-enoate?
The InChIKey is LINOZDDVUFCTBR-GQCTYLIASA-N. The full InChI is InChI=1S/C7H11BrO2/c1-5(2)4-6(8)7(9)10-3/h4-5H,1-3H3/b6-4+.
What are the key properties of methyl (E)-2-bromo-4-methylpent-2-enoate?
methyl (E)-2-bromo-4-methylpent-2-enoate has a molecular weight of 207.07 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-bromo-4-methylpent-2-enoate is sourced from PubChem (CID 102238346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).