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

C13H24O3 — CID 3084601

IUPACethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESCCOC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H24O3/c1-5-15-13(14)16-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeySYCXJIPGDBATKA-GRYCIOLGSA-N
MW228.33 g/mol
LogP3.62
Rot. Bonds3

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

ethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (PubChem CID 3084601) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is ethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.

Molecular Properties

Compound Nameethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
PubChem CID3084601
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESCCOC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H24O3/c1-5-15-13(14)16-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeySYCXJIPGDBATKA-GRYCIOLGSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The IUPAC name of ethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (CID 3084601) is ethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.
What is the SMILES notation for ethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The canonical SMILES for ethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is CCOC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of ethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The InChIKey is SYCXJIPGDBATKA-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-15-13(14)16-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1.
What are the key properties of ethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
ethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate has a molecular weight of 228.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is sourced from PubChem (CID 3084601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).