ethyl (E)-4-bromo-2-methylbut-2-enoate;methane

C9H19BrO2 — CID 158230787

IUPACethyl (E)-4-bromo-2-methylbut-2-enoate;methane
SMILESC.C.CCOC(=O)/C(C)=C/CBr
InChIInChI=1S/C7H11BrO2.2CH4/c1-3-10-7(9)6(2)4-5-8;;/h4H,3,5H2,1-2H3;2*1H4/b6-4+;;
InChIKeyGEIYPWMFEUMMHA-SLNOCBGISA-N
MW239.15 g/mol
LogP3.16
Rot. Bonds3

About ethyl (E)-4-bromo-2-methylbut-2-enoate;methane

ethyl (E)-4-bromo-2-methylbut-2-enoate;methane (PubChem CID 158230787) has the molecular formula C9H19BrO2 and a molecular weight of 239.15 g/mol. Its IUPAC name is ethyl (E)-4-bromo-2-methylbut-2-enoate;methane.

Molecular Properties

Compound Nameethyl (E)-4-bromo-2-methylbut-2-enoate;methane
PubChem CID158230787
Molecular FormulaC9H19BrO2
Molecular Weight239.15 g/mol
Exact Mass238.06
IUPAC Nameethyl (E)-4-bromo-2-methylbut-2-enoate;methane
SMILESC.C.CCOC(=O)/C(C)=C/CBr
InChIInChI=1S/C7H11BrO2.2CH4/c1-3-10-7(9)6(2)4-5-8;;/h4H,3,5H2,1-2H3;2*1H4/b6-4+;;
InChIKeyGEIYPWMFEUMMHA-SLNOCBGISA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 53.16
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

ethyl (E)-2-methylpent-2-enoate
CID 6436311
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924
diethyl 2-methylpent-2-enedioate
CID 592902
ethyl 5-(diethylamino)-2-methylpent-2-enoate
CID 175173759
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl 2-methyl-3-silylprop-2-enoate
CID 173118701
ethyl 7-hydroxy-2-methylhept-2-enoate
CID 71403873
ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane
CID 143023686
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate
CID 73228770

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-bromo-2-methylbut-2-enoate;methane?
The IUPAC name of ethyl (E)-4-bromo-2-methylbut-2-enoate;methane (CID 158230787) is ethyl (E)-4-bromo-2-methylbut-2-enoate;methane.
What is the SMILES notation for ethyl (E)-4-bromo-2-methylbut-2-enoate;methane?
The canonical SMILES for ethyl (E)-4-bromo-2-methylbut-2-enoate;methane is C.C.CCOC(=O)/C(C)=C/CBr.
What is the InChIKey of ethyl (E)-4-bromo-2-methylbut-2-enoate;methane?
The InChIKey is GEIYPWMFEUMMHA-SLNOCBGISA-N. The full InChI is InChI=1S/C7H11BrO2.2CH4/c1-3-10-7(9)6(2)4-5-8;;/h4H,3,5H2,1-2H3;2*1H4/b6-4+;;.
What are the key properties of ethyl (E)-4-bromo-2-methylbut-2-enoate;methane?
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane has a molecular weight of 239.15 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-bromo-2-methylbut-2-enoate;methane is sourced from PubChem (CID 158230787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).