ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate

C11H19BrO3 — CID 14225382

IUPACethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate
SMILESCCOC(=O)CCCC1(CCCBr)CO1
InChIInChI=1S/C11H19BrO3/c1-2-14-10(13)5-3-6-11(9-15-11)7-4-8-12/h2-9H2,1H3
InChIKeyVSVXMRZUKXPOTH-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.66
Rot. Bonds8

About ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate

ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate (PubChem CID 14225382) has the molecular formula C11H19BrO3 and a molecular weight of 279.17 g/mol. Its IUPAC name is ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate
PubChem CID14225382
Molecular FormulaC11H19BrO3
Molecular Weight279.17 g/mol
Exact Mass278.05
IUPAC Nameethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate
SMILESCCOC(=O)CCCC1(CCCBr)CO1
InChIInChI=1S/C11H19BrO3/c1-2-14-10(13)5-3-6-11(9-15-11)7-4-8-12/h2-9H2,1H3
InChIKeyVSVXMRZUKXPOTH-UHFFFAOYSA-N
XLogP2.66
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate?
The IUPAC name of ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate (CID 14225382) is ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate is CCOC(=O)CCCC1(CCCBr)CO1.
What is the InChIKey of ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate?
The InChIKey is VSVXMRZUKXPOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO3/c1-2-14-10(13)5-3-6-11(9-15-11)7-4-8-12/h2-9H2,1H3.
What are the key properties of ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate?
ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate has a molecular weight of 279.17 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-bromopropyl)oxiran-2-yl]butanoate is sourced from PubChem (CID 14225382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).