(Z)-4-bromo-3-methylbut-2-enoic acid;ethene

C7H11BrO2 — CID 158470113

IUPAC(Z)-4-bromo-3-methylbut-2-enoic acid;ethene
SMILESC/C(=C/C(=O)O)CBr.C=C
InChIInChI=1S/C5H7BrO2.C2H4/c1-4(3-6)2-5(7)8;1-2/h2H,3H2,1H3,(H,7,8);1-2H2/b4-2-;
InChIKeyHGGCAFKYCXLSIR-MKHFZPSSSA-N
MW207.07 g/mol
LogP2.21
Rot. Bonds2

About (Z)-4-bromo-3-methylbut-2-enoic acid;ethene

(Z)-4-bromo-3-methylbut-2-enoic acid;ethene (PubChem CID 158470113) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is (Z)-4-bromo-3-methylbut-2-enoic acid;ethene.

Molecular Properties

Compound Name(Z)-4-bromo-3-methylbut-2-enoic acid;ethene
PubChem CID158470113
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name(Z)-4-bromo-3-methylbut-2-enoic acid;ethene
SMILESC/C(=C/C(=O)O)CBr.C=C
InChIInChI=1S/C5H7BrO2.C2H4/c1-4(3-6)2-5(7)8;1-2/h2H,3H2,1H3,(H,7,8);1-2H2/b4-2-;
InChIKeyHGGCAFKYCXLSIR-MKHFZPSSSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methylpent-2-enoic acid
CID 5473433
ethene;3-methylbut-2-enoic acid
CID 157400085
trimethylsilyl 4-bromo-3-methylbut-2-enoate
CID 71409748
(Z)-3-methyl-4-trimethylsilylbut-2-enoic acid
CID 14942072
4-[bis(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
CID 77005970
(E)-4-(2-methoxyethoxy)-3-methylbut-2-enoic acid
CID 63775244
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
3-methyl-4-phosphonobut-2-enoic acid
CID 54146523
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
1-bromo-2,5-dimethylhexa-2,4-diene
CID 54073792
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810

Frequently Asked Questions

What is the IUPAC name of (Z)-4-bromo-3-methylbut-2-enoic acid;ethene?
The IUPAC name of (Z)-4-bromo-3-methylbut-2-enoic acid;ethene (CID 158470113) is (Z)-4-bromo-3-methylbut-2-enoic acid;ethene.
What is the SMILES notation for (Z)-4-bromo-3-methylbut-2-enoic acid;ethene?
The canonical SMILES for (Z)-4-bromo-3-methylbut-2-enoic acid;ethene is C/C(=C/C(=O)O)CBr.C=C.
What is the InChIKey of (Z)-4-bromo-3-methylbut-2-enoic acid;ethene?
The InChIKey is HGGCAFKYCXLSIR-MKHFZPSSSA-N. The full InChI is InChI=1S/C5H7BrO2.C2H4/c1-4(3-6)2-5(7)8;1-2/h2H,3H2,1H3,(H,7,8);1-2H2/b4-2-;.
What are the key properties of (Z)-4-bromo-3-methylbut-2-enoic acid;ethene?
(Z)-4-bromo-3-methylbut-2-enoic acid;ethene has a molecular weight of 207.07 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-bromo-3-methylbut-2-enoic acid;ethene is sourced from PubChem (CID 158470113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).