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

C12H22O2 — CID 6432225

IUPAC[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12+/m1/s1
InChIKeyXHXUANMFYXWVNG-JLLWLGSASA-N
MW198.31 g/mol
LogP3.01
Rot. Bonds2

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

[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate (PubChem CID 6432225) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate
PubChem CID6432225
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12+/m1/s1
InChIKeyXHXUANMFYXWVNG-JLLWLGSASA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate?
The IUPAC name of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate (CID 6432225) is [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate.
What is the SMILES notation for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate?
The canonical SMILES for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate is CC(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate?
The InChIKey is XHXUANMFYXWVNG-JLLWLGSASA-N. The full InChI is InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12+/m1/s1.
What are the key properties of [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate?
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate has a molecular weight of 198.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate is sourced from PubChem (CID 6432225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).