methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate

C13H19BrO4 — CID 162418772

IUPACmethyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@H]1[C@H](C)C(=O)O[C@@H]1CCCBr
InChIInChI=1S/C13H19BrO4/c1-9-10(5-3-7-12(15)17-2)11(6-4-8-14)18-13(9)16/h3,7,9-11H,4-6,8H2,1-2H3/b7-3+/t9-,10-,11+/m0/s1
InChIKeyXKHDKGDQQDVZEV-TZRMHZCJSA-N
MW319.20 g/mol
LogP2.46
Rot. Bonds6

About methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate

methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate (PubChem CID 162418772) has the molecular formula C13H19BrO4 and a molecular weight of 319.20 g/mol. Its IUPAC name is methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate
PubChem CID162418772
Molecular FormulaC13H19BrO4
Molecular Weight319.20 g/mol
Exact Mass318.05
IUPAC Namemethyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@H]1[C@H](C)C(=O)O[C@@H]1CCCBr
InChIInChI=1S/C13H19BrO4/c1-9-10(5-3-7-12(15)17-2)11(6-4-8-14)18-13(9)16/h3,7,9-11H,4-6,8H2,1-2H3/b7-3+/t9-,10-,11+/m0/s1
InChIKeyXKHDKGDQQDVZEV-TZRMHZCJSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate (CID 162418772) is methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate is COC(=O)/C=C/C[C@H]1[C@H](C)C(=O)O[C@@H]1CCCBr.
What is the InChIKey of methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate?
The InChIKey is XKHDKGDQQDVZEV-TZRMHZCJSA-N. The full InChI is InChI=1S/C13H19BrO4/c1-9-10(5-3-7-12(15)17-2)11(6-4-8-14)18-13(9)16/h3,7,9-11H,4-6,8H2,1-2H3/b7-3+/t9-,10-,11+/m0/s1.
What are the key properties of methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate?
methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate has a molecular weight of 319.20 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2R,3S,4S)-2-(3-bromopropyl)-4-methyl-5-oxooxolan-3-yl]but-2-enoate is sourced from PubChem (CID 162418772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).