[(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate

C13H23NO3 — CID 134857496

IUPAC[(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)/C(=N/O)CCC(C)(C)[C@H]1C
InChIInChI=1S/C13H23NO3/c1-9-12(3,4)7-6-11(14-16)13(9,5)8-17-10(2)15/h9,16H,6-8H2,1-5H3/b14-11+/t9-,13+/m1/s1
InChIKeyLTZPLFZXRUQJKC-BNEHLXBKSA-N
MW241.33 g/mol
LogP2.84
Rot. Bonds2

About [(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate

[(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate (PubChem CID 134857496) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is [(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate
PubChem CID134857496
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name[(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)/C(=N/O)CCC(C)(C)[C@H]1C
InChIInChI=1S/C13H23NO3/c1-9-12(3,4)7-6-11(14-16)13(9,5)8-17-10(2)15/h9,16H,6-8H2,1-5H3/b14-11+/t9-,13+/m1/s1
InChIKeyLTZPLFZXRUQJKC-BNEHLXBKSA-N
XLogP2.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate?
The IUPAC name of [(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate (CID 134857496) is [(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate.
What is the SMILES notation for [(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate?
The canonical SMILES for [(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate is CC(=O)OC[C@]1(C)/C(=N/O)CCC(C)(C)[C@H]1C.
What is the InChIKey of [(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate?
The InChIKey is LTZPLFZXRUQJKC-BNEHLXBKSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-12(3,4)7-6-11(14-16)13(9,5)8-17-10(2)15/h9,16H,6-8H2,1-5H3/b14-11+/t9-,13+/m1/s1.
What are the key properties of [(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate?
[(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate has a molecular weight of 241.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6E)-6-hydroxyimino-1,2,3,3-tetramethylcyclohexyl]methyl acetate is sourced from PubChem (CID 134857496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).