ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate

C10H19ClO4 — CID 141443052

IUPACethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate
SMILESCCOC(=O)C[C@@H](C[C@@H](CCl)OC)OC
InChIInChI=1S/C10H19ClO4/c1-4-15-10(12)6-8(13-2)5-9(7-11)14-3/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyQFVOLEHFWGVNTG-BDAKNGLRSA-N
MW238.71 g/mol
LogP1.60
Rot. Bonds8

About ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate

ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate (PubChem CID 141443052) has the molecular formula C10H19ClO4 and a molecular weight of 238.71 g/mol. Its IUPAC name is ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate.

Molecular Properties

Compound Nameethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate
PubChem CID141443052
Molecular FormulaC10H19ClO4
Molecular Weight238.71 g/mol
Exact Mass238.10
IUPAC Nameethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate
SMILESCCOC(=O)C[C@@H](C[C@@H](CCl)OC)OC
InChIInChI=1S/C10H19ClO4/c1-4-15-10(12)6-8(13-2)5-9(7-11)14-3/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyQFVOLEHFWGVNTG-BDAKNGLRSA-N
XLogP1.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 51.60
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

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ethyl 3,4-di(butanoyloxy)butanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate?
The IUPAC name of ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate (CID 141443052) is ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate.
What is the SMILES notation for ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate?
The canonical SMILES for ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate is CCOC(=O)C[C@@H](C[C@@H](CCl)OC)OC.
What is the InChIKey of ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate?
The InChIKey is QFVOLEHFWGVNTG-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H19ClO4/c1-4-15-10(12)6-8(13-2)5-9(7-11)14-3/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate?
ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate has a molecular weight of 238.71 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate is sourced from PubChem (CID 141443052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).