methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate

C13H24O3 — CID 71623260

IUPACmethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
SMILESCOC(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H24O3/c1-9(2)11-6-5-10(3)7-12(11)16-8-13(14)15-4/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyLLZGWCXWFQLBIC-GRYCIOLGSA-N
MW228.33 g/mol
LogP2.64
Rot. Bonds4

About methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate

methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate (PubChem CID 71623260) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
PubChem CID71623260
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
SMILESCOC(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H24O3/c1-9(2)11-6-5-10(3)7-12(11)16-8-13(14)15-4/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyLLZGWCXWFQLBIC-GRYCIOLGSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
The IUPAC name of methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate (CID 71623260) is methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate.
What is the SMILES notation for methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
The canonical SMILES for methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate is COC(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
The InChIKey is LLZGWCXWFQLBIC-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H24O3/c1-9(2)11-6-5-10(3)7-12(11)16-8-13(14)15-4/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1.
What are the key properties of methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate has a molecular weight of 228.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate is sourced from PubChem (CID 71623260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).