but-3-en-2-yl 4-(bromomethyl)benzoate

C12H13BrO2 — CID 67839392

IUPACbut-3-en-2-yl 4-(bromomethyl)benzoate
SMILESC=CC(C)OC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H13BrO2/c1-3-9(2)15-12(14)11-6-4-10(8-13)5-7-11/h3-7,9H,1,8H2,2H3
InChIKeyVJEHGJOBNQFVOQ-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.31
Rot. Bonds4

About but-3-en-2-yl 4-(bromomethyl)benzoate

but-3-en-2-yl 4-(bromomethyl)benzoate (PubChem CID 67839392) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is but-3-en-2-yl 4-(bromomethyl)benzoate.

Molecular Properties

Compound Namebut-3-en-2-yl 4-(bromomethyl)benzoate
PubChem CID67839392
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Namebut-3-en-2-yl 4-(bromomethyl)benzoate
SMILESC=CC(C)OC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H13BrO2/c1-3-9(2)15-12(14)11-6-4-10(8-13)5-7-11/h3-7,9H,1,8H2,2H3
InChIKeyVJEHGJOBNQFVOQ-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.31
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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Related Compounds

4-but-3-en-2-yloxycarbonylbenzoic acid
CID 54316715
but-3-en-2-yl 4-ethenylbenzoate
CID 171922207
[4-(bromomethyl)benzoyl] 4-(bromomethyl)benzenecarboperoxoate
CID 19792326
[(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate
CID 99824050
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
CID 54300424
propan-2-yl 4-ethylbenzoate
CID 583760
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
CID 86091811
tert-butyl 4-(bromomethyl)benzenecarboperoxoate
CID 14205062
(2S)-2-amino-1-[4-(bromomethyl)phenyl]propan-1-one;hydrochloride
CID 155254847
bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate
CID 69124445
methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
CID 70071463

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-yl 4-(bromomethyl)benzoate?
The IUPAC name of but-3-en-2-yl 4-(bromomethyl)benzoate (CID 67839392) is but-3-en-2-yl 4-(bromomethyl)benzoate.
What is the SMILES notation for but-3-en-2-yl 4-(bromomethyl)benzoate?
The canonical SMILES for but-3-en-2-yl 4-(bromomethyl)benzoate is C=CC(C)OC(=O)c1ccc(CBr)cc1.
What is the InChIKey of but-3-en-2-yl 4-(bromomethyl)benzoate?
The InChIKey is VJEHGJOBNQFVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-3-9(2)15-12(14)11-6-4-10(8-13)5-7-11/h3-7,9H,1,8H2,2H3.
What are the key properties of but-3-en-2-yl 4-(bromomethyl)benzoate?
but-3-en-2-yl 4-(bromomethyl)benzoate has a molecular weight of 269.14 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-yl 4-(bromomethyl)benzoate is sourced from PubChem (CID 67839392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).