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

C7H11BrO2 — CID 5371559

IUPACmethyl (E)-4-bromo-2-methylpent-2-enoate
SMILESCOC(=O)/C(C)=C/C(C)Br
InChIInChI=1S/C7H11BrO2/c1-5(4-6(2)8)7(9)10-3/h4,6H,1-3H3/b5-4+
InChIKeyOKYCHKFXUGMJCP-SNAWJCMRSA-N
MW207.07 g/mol
LogP1.89
Rot. Bonds2

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

methyl (E)-4-bromo-2-methylpent-2-enoate (PubChem CID 5371559) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is methyl (E)-4-bromo-2-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-bromo-2-methylpent-2-enoate
PubChem CID5371559
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Namemethyl (E)-4-bromo-2-methylpent-2-enoate
SMILESCOC(=O)/C(C)=C/C(C)Br
InChIInChI=1S/C7H11BrO2/c1-5(4-6(2)8)7(9)10-3/h4,6H,1-3H3/b5-4+
InChIKeyOKYCHKFXUGMJCP-SNAWJCMRSA-N
XLogP1.89
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 ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-bromo-2-methylpent-2-enoate?
The IUPAC name of methyl (E)-4-bromo-2-methylpent-2-enoate (CID 5371559) is methyl (E)-4-bromo-2-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-4-bromo-2-methylpent-2-enoate?
The canonical SMILES for methyl (E)-4-bromo-2-methylpent-2-enoate is COC(=O)/C(C)=C/C(C)Br.
What is the InChIKey of methyl (E)-4-bromo-2-methylpent-2-enoate?
The InChIKey is OKYCHKFXUGMJCP-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-5(4-6(2)8)7(9)10-3/h4,6H,1-3H3/b5-4+.
What are the key properties of methyl (E)-4-bromo-2-methylpent-2-enoate?
methyl (E)-4-bromo-2-methylpent-2-enoate has a molecular weight of 207.07 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-bromo-2-methylpent-2-enoate is sourced from PubChem (CID 5371559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).