(E)-4-bromo-2-methylhex-2-enoic acid

C7H11BrO2 — CID 23194936

IUPAC(E)-4-bromo-2-methylhex-2-enoic acid
SMILESCCC(Br)/C=C(\C)C(=O)O
InChIInChI=1S/C7H11BrO2/c1-3-6(8)4-5(2)7(9)10/h4,6H,3H2,1-2H3,(H,9,10)/b5-4+
InChIKeyZOYFXRBRUWPWOZ-SNAWJCMRSA-N
MW207.07 g/mol
LogP2.19
Rot. Bonds3

About (E)-4-bromo-2-methylhex-2-enoic acid

(E)-4-bromo-2-methylhex-2-enoic acid (PubChem CID 23194936) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is (E)-4-bromo-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-bromo-2-methylhex-2-enoic acid
PubChem CID23194936
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name(E)-4-bromo-2-methylhex-2-enoic acid
SMILESCCC(Br)/C=C(\C)C(=O)O
InChIInChI=1S/C7H11BrO2/c1-3-6(8)4-5(2)7(9)10/h4,6H,3H2,1-2H3,(H,9,10)/b5-4+
InChIKeyZOYFXRBRUWPWOZ-SNAWJCMRSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-4-bromo-2-methylhex-2-enoic acid?
The IUPAC name of (E)-4-bromo-2-methylhex-2-enoic acid (CID 23194936) is (E)-4-bromo-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-4-bromo-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-4-bromo-2-methylhex-2-enoic acid is CCC(Br)/C=C(\C)C(=O)O.
What is the InChIKey of (E)-4-bromo-2-methylhex-2-enoic acid?
The InChIKey is ZOYFXRBRUWPWOZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-3-6(8)4-5(2)7(9)10/h4,6H,3H2,1-2H3,(H,9,10)/b5-4+.
What are the key properties of (E)-4-bromo-2-methylhex-2-enoic acid?
(E)-4-bromo-2-methylhex-2-enoic acid has a molecular weight of 207.07 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-2-methylhex-2-enoic acid is sourced from PubChem (CID 23194936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).