[(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate

C8H11ClO4 — CID 54769064

IUPAC[(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate
SMILESO=C1C[C@H](OC(=O)CCCCl)CO1
InChIInChI=1S/C8H11ClO4/c9-3-1-2-7(10)13-6-4-8(11)12-5-6/h6H,1-5H2/t6-/m0/s1
InChIKeyNMLRNTCPDPASEW-LURJTMIESA-N
MW206.62 g/mol
LogP0.86
Rot. Bonds4

About [(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate

[(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate (PubChem CID 54769064) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is [(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate.

Molecular Properties

Compound Name[(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate
PubChem CID54769064
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Name[(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate
SMILESO=C1C[C@H](OC(=O)CCCCl)CO1
InChIInChI=1S/C8H11ClO4/c9-3-1-2-7(10)13-6-4-8(11)12-5-6/h6H,1-5H2/t6-/m0/s1
InChIKeyNMLRNTCPDPASEW-LURJTMIESA-N
XLogP0.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate?
The IUPAC name of [(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate (CID 54769064) is [(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate.
What is the SMILES notation for [(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate?
The canonical SMILES for [(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate is O=C1C[C@H](OC(=O)CCCCl)CO1.
What is the InChIKey of [(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate?
The InChIKey is NMLRNTCPDPASEW-LURJTMIESA-N. The full InChI is InChI=1S/C8H11ClO4/c9-3-1-2-7(10)13-6-4-8(11)12-5-6/h6H,1-5H2/t6-/m0/s1.
What are the key properties of [(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate?
[(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate has a molecular weight of 206.62 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-oxooxolan-3-yl] 4-chlorobutanoate is sourced from PubChem (CID 54769064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).