ethyl 3-acetyloxy-2-bromobutanoate

C8H13BrO4 — CID 12541078

IUPACethyl 3-acetyloxy-2-bromobutanoate
SMILESCCOC(=O)C(Br)C(C)OC(C)=O
InChIInChI=1S/C8H13BrO4/c1-4-12-8(11)7(9)5(2)13-6(3)10/h5,7H,4H2,1-3H3
InChIKeyGRGLGLCOPWUMRH-UHFFFAOYSA-N
MW253.09 g/mol
LogP1.26
Rot. Bonds4

About ethyl 3-acetyloxy-2-bromobutanoate

ethyl 3-acetyloxy-2-bromobutanoate (PubChem CID 12541078) has the molecular formula C8H13BrO4 and a molecular weight of 253.09 g/mol. Its IUPAC name is ethyl 3-acetyloxy-2-bromobutanoate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-2-bromobutanoate
PubChem CID12541078
Molecular FormulaC8H13BrO4
Molecular Weight253.09 g/mol
Exact Mass252.00
IUPAC Nameethyl 3-acetyloxy-2-bromobutanoate
SMILESCCOC(=O)C(Br)C(C)OC(C)=O
InChIInChI=1S/C8H13BrO4/c1-4-12-8(11)7(9)5(2)13-6(3)10/h5,7H,4H2,1-3H3
InChIKeyGRGLGLCOPWUMRH-UHFFFAOYSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
CID 71299204
diethyl 2-bromo-3-methylbutanedioate
CID 22292929
ethyl (2R,3R)-3-acetyloxy-2-bromo-3-cyclopropylpropanoate
CID 139791795
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl acetate;bis(propan-2-ol)
CID 87186921
[3-(ethoxycarbonylamino)-4-oxopentan-2-yl] acetate
CID 144550475
ethyl 2-acetyloxy-3-hydroxypropanoate
CID 88644525
ethyl (E,4R)-4-acetyloxy-2-methylpent-2-enoate
CID 10488247
ethyl acetate;propan-2-ol;hydrate
CID 22041847
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl 6-acetyloxy-5-methylheptanoate
CID 91156988
ethyl 2-acetyloxy-3-methyl-4-oxobutanoate
CID 54473881

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxy-2-bromobutanoate?
The IUPAC name of ethyl 3-acetyloxy-2-bromobutanoate (CID 12541078) is ethyl 3-acetyloxy-2-bromobutanoate.
What is the SMILES notation for ethyl 3-acetyloxy-2-bromobutanoate?
The canonical SMILES for ethyl 3-acetyloxy-2-bromobutanoate is CCOC(=O)C(Br)C(C)OC(C)=O.
What is the InChIKey of ethyl 3-acetyloxy-2-bromobutanoate?
The InChIKey is GRGLGLCOPWUMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO4/c1-4-12-8(11)7(9)5(2)13-6(3)10/h5,7H,4H2,1-3H3.
What are the key properties of ethyl 3-acetyloxy-2-bromobutanoate?
ethyl 3-acetyloxy-2-bromobutanoate has a molecular weight of 253.09 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-2-bromobutanoate is sourced from PubChem (CID 12541078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).