methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate

C9H14O4 — CID 86315618

IUPACmethyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate
SMILESCOC(=O)[C@@H](O)[C@@H]1CCCCC1=O
InChIInChI=1S/C9H14O4/c1-13-9(12)8(11)6-4-2-3-5-7(6)10/h6,8,11H,2-5H2,1H3/t6-,8+/m1/s1
InChIKeyLUCPXGZDATXHHD-SVRRBLITSA-N
MW186.21 g/mol
LogP0.28
Rot. Bonds2

About methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate

methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate (PubChem CID 86315618) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate
PubChem CID86315618
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate
SMILESCOC(=O)[C@@H](O)[C@@H]1CCCCC1=O
InChIInChI=1S/C9H14O4/c1-13-9(12)8(11)6-4-2-3-5-7(6)10/h6,8,11H,2-5H2,1H3/t6-,8+/m1/s1
InChIKeyLUCPXGZDATXHHD-SVRRBLITSA-N
XLogP0.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
CID 101252354
methyl 2-(2-oxocycloheptyl)propanoate
CID 70625293
2-[hydroxy(methoxy)methyl]cycloheptan-1-one
CID 123902559
methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
CID 134859883
(2S)-2-(dimethoxymethyl)cyclohexan-1-one
CID 92982538
methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate
CID 16726034
methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate
CID 102029439
diethyl 2-(2-oxocyclohexyl)butanedioate
CID 6636230
ethyl 3-(2-oxocyclohexyl)butanoate
CID 58785848
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
2-[(1S)-1-hydroxypropyl]cyclohexan-1-one
CID 10749429
methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate
CID 59471171

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate?
The IUPAC name of methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate (CID 86315618) is methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate is COC(=O)[C@@H](O)[C@@H]1CCCCC1=O.
What is the InChIKey of methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate?
The InChIKey is LUCPXGZDATXHHD-SVRRBLITSA-N. The full InChI is InChI=1S/C9H14O4/c1-13-9(12)8(11)6-4-2-3-5-7(6)10/h6,8,11H,2-5H2,1H3/t6-,8+/m1/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate?
methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate has a molecular weight of 186.21 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate is sourced from PubChem (CID 86315618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).