methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

C12H21NO3 — CID 71503745

IUPACmethyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)C/C(=N\O)[C@@H]1C(C)C
InChIInChI=1S/C12H21NO3/c1-7(2)11-9(12(14)16-4)5-8(3)6-10(11)13-15/h7-9,11,15H,5-6H2,1-4H3/b13-10+/t8-,9-,11-/m1/s1
InChIKeyUJMBXEZJUKWFPI-MENJWJSWSA-N
MW227.30 g/mol
LogP2.31
Rot. Bonds2

About methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 71503745) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
PubChem CID71503745
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)C/C(=N\O)[C@@H]1C(C)C
InChIInChI=1S/C12H21NO3/c1-7(2)11-9(12(14)16-4)5-8(3)6-10(11)13-15/h7-9,11,15H,5-6H2,1-4H3/b13-10+/t8-,9-,11-/m1/s1
InChIKeyUJMBXEZJUKWFPI-MENJWJSWSA-N
XLogP2.31
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.31
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 methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (CID 71503745) is methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@@H](C)C/C(=N\O)[C@@H]1C(C)C.
What is the InChIKey of methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is UJMBXEZJUKWFPI-MENJWJSWSA-N. The full InChI is InChI=1S/C12H21NO3/c1-7(2)11-9(12(14)16-4)5-8(3)6-10(11)13-15/h7-9,11,15H,5-6H2,1-4H3/b13-10+/t8-,9-,11-/m1/s1.
What are the key properties of methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3E,5R)-3-hydroxyimino-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 71503745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).