[3-(bromomethyl)-2-methylidenebut-3-enyl] acetate

C8H11BrO2 — CID 539641

IUPAC[3-(bromomethyl)-2-methylidenebut-3-enyl] acetate
SMILESC=C(CBr)C(=C)COC(C)=O
InChIInChI=1S/C8H11BrO2/c1-6(4-9)7(2)5-11-8(3)10/h1-2,4-5H2,3H3
InChIKeyBQJBWAPDTFKNTN-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.06
Rot. Bonds4

About [3-(bromomethyl)-2-methylidenebut-3-enyl] acetate

[3-(bromomethyl)-2-methylidenebut-3-enyl] acetate (PubChem CID 539641) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is [3-(bromomethyl)-2-methylidenebut-3-enyl] acetate.

Molecular Properties

Compound Name[3-(bromomethyl)-2-methylidenebut-3-enyl] acetate
PubChem CID539641
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name[3-(bromomethyl)-2-methylidenebut-3-enyl] acetate
SMILESC=C(CBr)C(=C)COC(C)=O
InChIInChI=1S/C8H11BrO2/c1-6(4-9)7(2)5-11-8(3)10/h1-2,4-5H2,3H3
InChIKeyBQJBWAPDTFKNTN-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)-2-methylidenebut-3-enyl] acetate?
The IUPAC name of [3-(bromomethyl)-2-methylidenebut-3-enyl] acetate (CID 539641) is [3-(bromomethyl)-2-methylidenebut-3-enyl] acetate.
What is the SMILES notation for [3-(bromomethyl)-2-methylidenebut-3-enyl] acetate?
The canonical SMILES for [3-(bromomethyl)-2-methylidenebut-3-enyl] acetate is C=C(CBr)C(=C)COC(C)=O.
What is the InChIKey of [3-(bromomethyl)-2-methylidenebut-3-enyl] acetate?
The InChIKey is BQJBWAPDTFKNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-6(4-9)7(2)5-11-8(3)10/h1-2,4-5H2,3H3.
What are the key properties of [3-(bromomethyl)-2-methylidenebut-3-enyl] acetate?
[3-(bromomethyl)-2-methylidenebut-3-enyl] acetate has a molecular weight of 219.08 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)-2-methylidenebut-3-enyl] acetate is sourced from PubChem (CID 539641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).