(4-bromo-2-methylidenebutyl) acetate

C7H11BrO2 — CID 121433416

IUPAC(4-bromo-2-methylidenebutyl) acetate
SMILESC=C(CCBr)COC(C)=O
InChIInChI=1S/C7H11BrO2/c1-6(3-4-8)5-10-7(2)9/h1,3-5H2,2H3
InChIKeyYVZSCHRSURWHTH-UHFFFAOYSA-N
MW207.07 g/mol
LogP1.89
Rot. Bonds4

About (4-bromo-2-methylidenebutyl) acetate

(4-bromo-2-methylidenebutyl) acetate (PubChem CID 121433416) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is (4-bromo-2-methylidenebutyl) acetate.

Molecular Properties

Compound Name(4-bromo-2-methylidenebutyl) acetate
PubChem CID121433416
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name(4-bromo-2-methylidenebutyl) acetate
SMILESC=C(CCBr)COC(C)=O
InChIInChI=1S/C7H11BrO2/c1-6(3-4-8)5-10-7(2)9/h1,3-5H2,2H3
InChIKeyYVZSCHRSURWHTH-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylidenebutyl) acetate?
The IUPAC name of (4-bromo-2-methylidenebutyl) acetate (CID 121433416) is (4-bromo-2-methylidenebutyl) acetate.
What is the SMILES notation for (4-bromo-2-methylidenebutyl) acetate?
The canonical SMILES for (4-bromo-2-methylidenebutyl) acetate is C=C(CCBr)COC(C)=O.
What is the InChIKey of (4-bromo-2-methylidenebutyl) acetate?
The InChIKey is YVZSCHRSURWHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-6(3-4-8)5-10-7(2)9/h1,3-5H2,2H3.
What are the key properties of (4-bromo-2-methylidenebutyl) acetate?
(4-bromo-2-methylidenebutyl) acetate has a molecular weight of 207.07 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylidenebutyl) acetate is sourced from PubChem (CID 121433416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).