1-bromobutyl 2-methylprop-2-enoate

C8H13BrO2 — CID 87523903

IUPAC1-bromobutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Br)CCC
InChIInChI=1S/C8H13BrO2/c1-4-5-7(9)11-8(10)6(2)3/h7H,2,4-5H2,1,3H3
InChIKeyAPKGPZFXJIRDKG-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.63
Rot. Bonds4

About 1-bromobutyl 2-methylprop-2-enoate

1-bromobutyl 2-methylprop-2-enoate (PubChem CID 87523903) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 1-bromobutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-bromobutyl 2-methylprop-2-enoate
PubChem CID87523903
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name1-bromobutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Br)CCC
InChIInChI=1S/C8H13BrO2/c1-4-5-7(9)11-8(10)6(2)3/h7H,2,4-5H2,1,3H3
InChIKeyAPKGPZFXJIRDKG-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(diethylamino)butyl 2-methylprop-2-enoate
CID 87217870
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
1-thiocyanatobutyl 2-methylprop-2-enoate
CID 143220371
decan-4-yl 2-methylprop-2-enoate
CID 22149421
1-diethoxysilylbutyl 2-methylprop-2-enoate
CID 123755073
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
2-[1-(2-methylprop-2-enoyloxy)ethyl]pentyl 2-methylprop-2-enoate
CID 154099219
1-tripropoxysilylbutyl 2-methylprop-2-enoate
CID 21430825
butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460

Frequently Asked Questions

What is the IUPAC name of 1-bromobutyl 2-methylprop-2-enoate?
The IUPAC name of 1-bromobutyl 2-methylprop-2-enoate (CID 87523903) is 1-bromobutyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-bromobutyl 2-methylprop-2-enoate?
The canonical SMILES for 1-bromobutyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(Br)CCC.
What is the InChIKey of 1-bromobutyl 2-methylprop-2-enoate?
The InChIKey is APKGPZFXJIRDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-4-5-7(9)11-8(10)6(2)3/h7H,2,4-5H2,1,3H3.
What are the key properties of 1-bromobutyl 2-methylprop-2-enoate?
1-bromobutyl 2-methylprop-2-enoate has a molecular weight of 221.09 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutyl 2-methylprop-2-enoate is sourced from PubChem (CID 87523903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).