methyl (2S)-2-acetyloxy-2-cyclohexylacetate

C11H18O4 — CID 101044598

IUPACmethyl (2S)-2-acetyloxy-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](OC(C)=O)C1CCCCC1
InChIInChI=1S/C11H18O4/c1-8(12)15-10(11(13)14-2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyQSJRQPYLXHWWPY-JTQLQIEISA-N
MW214.26 g/mol
LogP1.67
Rot. Bonds3

About methyl (2S)-2-acetyloxy-2-cyclohexylacetate

methyl (2S)-2-acetyloxy-2-cyclohexylacetate (PubChem CID 101044598) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-2-cyclohexylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxy-2-cyclohexylacetate
PubChem CID101044598
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl (2S)-2-acetyloxy-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](OC(C)=O)C1CCCCC1
InChIInChI=1S/C11H18O4/c1-8(12)15-10(11(13)14-2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyQSJRQPYLXHWWPY-JTQLQIEISA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyloxy-2-cyclohexylacetic acid
CID 14528553
dimethyl 2-cyclohexylpropanedioate
CID 2793740
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
1-cyclopentylethyl acetate
CID 12705472
methyl 2-bromo-2-cyclodecylacetate
CID 89276662
methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate
CID 101037730
methyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 134952784
methyl (2R)-3-amino-3-cyclohexyl-2-hydroxypropanoate
CID 143700706
methyl 3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 122389974
2-cyclopentyl-3-methoxy-3-oxopropanoic acid
CID 103973424
[(1S)-1-cyclohexylprop-2-enyl] acetate
CID 102474246
[(1R,2S)-1-cyclohexyl-2-iodopropyl] acetate
CID 23254791

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-2-cyclohexylacetate?
The IUPAC name of methyl (2S)-2-acetyloxy-2-cyclohexylacetate (CID 101044598) is methyl (2S)-2-acetyloxy-2-cyclohexylacetate.
What is the SMILES notation for methyl (2S)-2-acetyloxy-2-cyclohexylacetate?
The canonical SMILES for methyl (2S)-2-acetyloxy-2-cyclohexylacetate is COC(=O)[C@@H](OC(C)=O)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-acetyloxy-2-cyclohexylacetate?
The InChIKey is QSJRQPYLXHWWPY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18O4/c1-8(12)15-10(11(13)14-2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxy-2-cyclohexylacetate?
methyl (2S)-2-acetyloxy-2-cyclohexylacetate has a molecular weight of 214.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetyloxy-2-cyclohexylacetate is sourced from PubChem (CID 101044598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).