methyl (3S)-2,2-dichloro-3-hydroxyhexanoate

C7H12Cl2O3 — CID 12034294

IUPACmethyl (3S)-2,2-dichloro-3-hydroxyhexanoate
SMILESCCC[C@H](O)C(Cl)(Cl)C(=O)OC
InChIInChI=1S/C7H12Cl2O3/c1-3-4-5(10)7(8,9)6(11)12-2/h5,10H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyGTHNGDHHGYFDAG-YFKPBYRVSA-N
MW215.08 g/mol
LogP1.49
Rot. Bonds4

About methyl (3S)-2,2-dichloro-3-hydroxyhexanoate

methyl (3S)-2,2-dichloro-3-hydroxyhexanoate (PubChem CID 12034294) has the molecular formula C7H12Cl2O3 and a molecular weight of 215.08 g/mol. Its IUPAC name is methyl (3S)-2,2-dichloro-3-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (3S)-2,2-dichloro-3-hydroxyhexanoate
PubChem CID12034294
Molecular FormulaC7H12Cl2O3
Molecular Weight215.08 g/mol
Exact Mass214.02
IUPAC Namemethyl (3S)-2,2-dichloro-3-hydroxyhexanoate
SMILESCCC[C@H](O)C(Cl)(Cl)C(=O)OC
InChIInChI=1S/C7H12Cl2O3/c1-3-4-5(10)7(8,9)6(11)12-2/h5,10H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyGTHNGDHHGYFDAG-YFKPBYRVSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate
CID 12034293
2-chloro-2-methylhexan-3-ol
CID 130124789
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 3-hydroxy-2-(hydroxymethyl)-2-(trichloromethyl)pentanoate
CID 175390065
methyl 3-amino-2,2-dimethylhexanoate
CID 115014178
methyl 3-(hydroxyamino)-2,2-dimethylhexanoate
CID 102082045
1,1,2,2-tetrachlorohexan-3-ol
CID 71360035
methyl 2-hydroxypentanoate
CID 543619
methyl 2-aminopentanoate
CID 533890
2-hydroxypentane-1,1,1-tricarboxylic acid
CID 175083274
methyl 3-(dimethylamino)-2,2-dimethylhexanoate
CID 116910329
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,2-dichloro-3-hydroxyhexanoate?
The IUPAC name of methyl (3S)-2,2-dichloro-3-hydroxyhexanoate (CID 12034294) is methyl (3S)-2,2-dichloro-3-hydroxyhexanoate.
What is the SMILES notation for methyl (3S)-2,2-dichloro-3-hydroxyhexanoate?
The canonical SMILES for methyl (3S)-2,2-dichloro-3-hydroxyhexanoate is CCC[C@H](O)C(Cl)(Cl)C(=O)OC.
What is the InChIKey of methyl (3S)-2,2-dichloro-3-hydroxyhexanoate?
The InChIKey is GTHNGDHHGYFDAG-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12Cl2O3/c1-3-4-5(10)7(8,9)6(11)12-2/h5,10H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (3S)-2,2-dichloro-3-hydroxyhexanoate?
methyl (3S)-2,2-dichloro-3-hydroxyhexanoate has a molecular weight of 215.08 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,2-dichloro-3-hydroxyhexanoate is sourced from PubChem (CID 12034294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).