2-bromoethyl 2-prop-2-enoyloxypropanoate

C8H11BrO4 — CID 121344446

IUPAC2-bromoethyl 2-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OC(C)C(=O)OCCBr
InChIInChI=1S/C8H11BrO4/c1-3-7(10)13-6(2)8(11)12-5-4-9/h3,6H,1,4-5H2,2H3
InChIKeyNYTKOZZDVLKGNR-UHFFFAOYSA-N
MW251.08 g/mol
LogP1.04
Rot. Bonds5

About 2-bromoethyl 2-prop-2-enoyloxypropanoate

2-bromoethyl 2-prop-2-enoyloxypropanoate (PubChem CID 121344446) has the molecular formula C8H11BrO4 and a molecular weight of 251.08 g/mol. Its IUPAC name is 2-bromoethyl 2-prop-2-enoyloxypropanoate.

Molecular Properties

Compound Name2-bromoethyl 2-prop-2-enoyloxypropanoate
PubChem CID121344446
Molecular FormulaC8H11BrO4
Molecular Weight251.08 g/mol
Exact Mass249.98
IUPAC Name2-bromoethyl 2-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OC(C)C(=O)OCCBr
InChIInChI=1S/C8H11BrO4/c1-3-7(10)13-6(2)8(11)12-5-4-9/h3,6H,1,4-5H2,2H3
InChIKeyNYTKOZZDVLKGNR-UHFFFAOYSA-N
XLogP1.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-ethenoxy-2-oxoethyl) 2-prop-2-enoyloxypropanoate
CID 19748653
3-[2-(3-prop-2-enoyloxypropanoyloxy)propanoyloxy]propanoic acid
CID 170162415
[diacetyloxy(methyl)silyl] 2-prop-2-enoyloxypropanoate
CID 151148002
3,4-dimethylpent-3-en-2-yl prop-2-enoate
CID 175606841
2-bromoethyl propan-2-yl carbonate
CID 103970527
2-prop-2-enoyloxyethyl 2-bromopropanoate
CID 10131189
lithium 2-prop-2-enoyloxypropanoate
CID 157433958
3,5-dioxohexan-2-yl prop-2-enoate
CID 20532556
propan-2-yl prop-2-enoate;propyl prop-2-enoate
CID 19001097
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
(4-cyano-3-oxobutan-2-yl) prop-2-enoate
CID 18702754

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 2-prop-2-enoyloxypropanoate?
The IUPAC name of 2-bromoethyl 2-prop-2-enoyloxypropanoate (CID 121344446) is 2-bromoethyl 2-prop-2-enoyloxypropanoate.
What is the SMILES notation for 2-bromoethyl 2-prop-2-enoyloxypropanoate?
The canonical SMILES for 2-bromoethyl 2-prop-2-enoyloxypropanoate is C=CC(=O)OC(C)C(=O)OCCBr.
What is the InChIKey of 2-bromoethyl 2-prop-2-enoyloxypropanoate?
The InChIKey is NYTKOZZDVLKGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO4/c1-3-7(10)13-6(2)8(11)12-5-4-9/h3,6H,1,4-5H2,2H3.
What are the key properties of 2-bromoethyl 2-prop-2-enoyloxypropanoate?
2-bromoethyl 2-prop-2-enoyloxypropanoate has a molecular weight of 251.08 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 2-prop-2-enoyloxypropanoate is sourced from PubChem (CID 121344446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).