ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate

C12H23NO3 — CID 86597963

IUPACethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate
SMILESCCOC(=O)CC(=NOC)[C@H](C)[C@H](C)CC
InChIInChI=1S/C12H23NO3/c1-6-9(3)10(4)11(13-15-5)8-12(14)16-7-2/h9-10H,6-8H2,1-5H3/t9-,10-/m1/s1
InChIKeyZRGKAPLZFAFGBF-NXEZZACHSA-N
MW229.32 g/mol
LogP2.62
Rot. Bonds7

About ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate

ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate (PubChem CID 86597963) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate
PubChem CID86597963
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate
SMILESCCOC(=O)CC(=NOC)[C@H](C)[C@H](C)CC
InChIInChI=1S/C12H23NO3/c1-6-9(3)10(4)11(13-15-5)8-12(14)16-7-2/h9-10H,6-8H2,1-5H3/t9-,10-/m1/s1
InChIKeyZRGKAPLZFAFGBF-NXEZZACHSA-N
XLogP2.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate?
The IUPAC name of ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate (CID 86597963) is ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate.
What is the SMILES notation for ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate?
The canonical SMILES for ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate is CCOC(=O)CC(=NOC)[C@H](C)[C@H](C)CC.
What is the InChIKey of ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate?
The InChIKey is ZRGKAPLZFAFGBF-NXEZZACHSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-9(3)10(4)11(13-15-5)8-12(14)16-7-2/h9-10H,6-8H2,1-5H3/t9-,10-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate?
ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate has a molecular weight of 229.32 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-methoxyimino-4,5-dimethylheptanoate is sourced from PubChem (CID 86597963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).