ethyl 6-chloro-2,5-dihydroxyhexanoate

C8H15ClO4 — CID 88933310

IUPACethyl 6-chloro-2,5-dihydroxyhexanoate
SMILESCCOC(=O)C(O)CCC(O)CCl
InChIInChI=1S/C8H15ClO4/c1-2-13-8(12)7(11)4-3-6(10)5-9/h6-7,10-11H,2-5H2,1H3
InChIKeyVWDCMUXOJLKSFS-UHFFFAOYSA-N
MW210.66 g/mol
LogP0.29
Rot. Bonds6

About ethyl 6-chloro-2,5-dihydroxyhexanoate

ethyl 6-chloro-2,5-dihydroxyhexanoate (PubChem CID 88933310) has the molecular formula C8H15ClO4 and a molecular weight of 210.66 g/mol. Its IUPAC name is ethyl 6-chloro-2,5-dihydroxyhexanoate.

Molecular Properties

Compound Nameethyl 6-chloro-2,5-dihydroxyhexanoate
PubChem CID88933310
Molecular FormulaC8H15ClO4
Molecular Weight210.66 g/mol
Exact Mass210.07
IUPAC Nameethyl 6-chloro-2,5-dihydroxyhexanoate
SMILESCCOC(=O)C(O)CCC(O)CCl
InChIInChI=1S/C8H15ClO4/c1-2-13-8(12)7(11)4-3-6(10)5-9/h6-7,10-11H,2-5H2,1H3
InChIKeyVWDCMUXOJLKSFS-UHFFFAOYSA-N
XLogP0.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 50.29
H-Bond Donors ≤ 52
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 (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
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(6-chloro-5-hydroxy-2-methylhexan-2-yl) carbamate
CID 174876825
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CID 174923020
ethyl 2-hydroxy-4-oxobutanoate
CID 78382664
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CID 162333758
ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate
CID 87378301
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2,5-dihydroxyhexanoate?
The IUPAC name of ethyl 6-chloro-2,5-dihydroxyhexanoate (CID 88933310) is ethyl 6-chloro-2,5-dihydroxyhexanoate.
What is the SMILES notation for ethyl 6-chloro-2,5-dihydroxyhexanoate?
The canonical SMILES for ethyl 6-chloro-2,5-dihydroxyhexanoate is CCOC(=O)C(O)CCC(O)CCl.
What is the InChIKey of ethyl 6-chloro-2,5-dihydroxyhexanoate?
The InChIKey is VWDCMUXOJLKSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO4/c1-2-13-8(12)7(11)4-3-6(10)5-9/h6-7,10-11H,2-5H2,1H3.
What are the key properties of ethyl 6-chloro-2,5-dihydroxyhexanoate?
ethyl 6-chloro-2,5-dihydroxyhexanoate has a molecular weight of 210.66 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2,5-dihydroxyhexanoate is sourced from PubChem (CID 88933310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).