methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate

C10H16Cl2O3 — CID 12034295

IUPACmethyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate
SMILESCOC(=O)C(Cl)(Cl)[C@@H](O)C1CCCCC1
InChIInChI=1S/C10H16Cl2O3/c1-15-9(14)10(11,12)8(13)7-5-3-2-4-6-7/h7-8,13H,2-6H2,1H3/t8-/m0/s1
InChIKeyKLFFFCCUXUFTAB-QMMMGPOBSA-N
MW255.14 g/mol
LogP2.27
Rot. Bonds3

About methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate

methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate (PubChem CID 12034295) has the molecular formula C10H16Cl2O3 and a molecular weight of 255.14 g/mol. Its IUPAC name is methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate
PubChem CID12034295
Molecular FormulaC10H16Cl2O3
Molecular Weight255.14 g/mol
Exact Mass254.05
IUPAC Namemethyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate
SMILESCOC(=O)C(Cl)(Cl)[C@@H](O)C1CCCCC1
InChIInChI=1S/C10H16Cl2O3/c1-15-9(14)10(11,12)8(13)7-5-3-2-4-6-7/h7-8,13H,2-6H2,1H3/t8-/m0/s1
InChIKeyKLFFFCCUXUFTAB-QMMMGPOBSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 52.27
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

ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 11368669
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
dimethyl 2-cyclohexylpropanedioate
CID 2793740
dimethyl 2-cyclohexyl-2,3-dihydroxybutanedioate
CID 141412517
1-cyclopentylethyl 2,2,2-trichloroacetate
CID 566281
methyl (2R)-3-amino-3-cyclohexyl-2-hydroxypropanoate
CID 143700706
methyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 134952784
methyl 3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 122389974
ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847
ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 11120034
2-cyclohexylpropanoyl chloride
CID 3016042
methyl 2-amino-2-cyclohexyl-3,3-difluoropropanoate
CID 105477233

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate?
The IUPAC name of methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate (CID 12034295) is methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate.
What is the SMILES notation for methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate?
The canonical SMILES for methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate is COC(=O)C(Cl)(Cl)[C@@H](O)C1CCCCC1.
What is the InChIKey of methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate?
The InChIKey is KLFFFCCUXUFTAB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16Cl2O3/c1-15-9(14)10(11,12)8(13)7-5-3-2-4-6-7/h7-8,13H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate?
methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate has a molecular weight of 255.14 g/mol, XLogP of 2.27, 3 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-cyclohexyl-3-hydroxypropanoate is sourced from PubChem (CID 12034295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).