[(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate

C16H23NO3 — CID 158104237

IUPAC[(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate
SMILESCC[C@H](C)[C@@H](C)[C@H](C=NOC)OC(=O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-5-12(2)13(3)15(11-17-19-4)20-16(18)14-9-7-6-8-10-14/h6-13,15H,5H2,1-4H3/t12-,13+,15-/m0/s1
InChIKeyIVSCHTQAQWYXHF-GUTXKFCHSA-N
MW277.36 g/mol
LogP3.53
Rot. Bonds7

About [(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate

[(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate (PubChem CID 158104237) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate
PubChem CID158104237
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate
SMILESCC[C@H](C)[C@@H](C)[C@H](C=NOC)OC(=O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-5-12(2)13(3)15(11-17-19-4)20-16(18)14-9-7-6-8-10-14/h6-13,15H,5H2,1-4H3/t12-,13+,15-/m0/s1
InChIKeyIVSCHTQAQWYXHF-GUTXKFCHSA-N
XLogP3.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.53
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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Related Compounds

[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
1,1,1-trichloropropan-2-yl benzoate
CID 569862
1-ethylsulfanylethyl benzoate
CID 132576408
1-aminopropyl benzoate;copper
CID 70588917
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
[(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate
CID 142770143
1-phenylethyl benzoate
CID 174857426
[(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate
CID 10093737
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[(2S)-pentan-2-yl] benzoate
CID 101019298
1,2-dihydroxybutyl benzoate
CID 140652937

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate?
The IUPAC name of [(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate (CID 158104237) is [(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate?
The canonical SMILES for [(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate is CC[C@H](C)[C@@H](C)[C@H](C=NOC)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate?
The InChIKey is IVSCHTQAQWYXHF-GUTXKFCHSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-12(2)13(3)15(11-17-19-4)20-16(18)14-9-7-6-8-10-14/h6-13,15H,5H2,1-4H3/t12-,13+,15-/m0/s1.
What are the key properties of [(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate?
[(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate has a molecular weight of 277.36 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate is sourced from PubChem (CID 158104237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).