methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate

C30H42N2O6 — CID 159710722

IUPACmethyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate
SMILESCCC(C)(CC)O/N=C(/C(=O)OC)c1ccccc1.CCC(C)(CC)O/N=C(\C(=O)OC)c1ccccc1
InChIInChI=1S/2C15H21NO3/c2*1-5-15(3,6-2)19-16-13(14(17)18-4)12-10-8-7-9-11-12/h2*7-11H,5-6H2,1-4H3/b16-13+;16-13-
InChIKeyMYUMXYWRYPGOAV-FBHGVQKWSA-N
MW526.67 g/mol
LogP6.32
Rot. Bonds12

About methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate

methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate (PubChem CID 159710722) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate
PubChem CID159710722
Molecular FormulaC30H42N2O6
Molecular Weight526.67 g/mol
Exact Mass526.30
IUPAC Namemethyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate
SMILESCCC(C)(CC)O/N=C(/C(=O)OC)c1ccccc1.CCC(C)(CC)O/N=C(\C(=O)OC)c1ccccc1
InChIInChI=1S/2C15H21NO3/c2*1-5-15(3,6-2)19-16-13(14(17)18-4)12-10-8-7-9-11-12/h2*7-11H,5-6H2,1-4H3/b16-13+;16-13-
InChIKeyMYUMXYWRYPGOAV-FBHGVQKWSA-N
XLogP6.32
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate?
The IUPAC name of methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate (CID 159710722) is methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate.
What is the SMILES notation for methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate?
The canonical SMILES for methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate is CCC(C)(CC)O/N=C(/C(=O)OC)c1ccccc1.CCC(C)(CC)O/N=C(\C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate?
The InChIKey is MYUMXYWRYPGOAV-FBHGVQKWSA-N. The full InChI is InChI=1S/2C15H21NO3/c2*1-5-15(3,6-2)19-16-13(14(17)18-4)12-10-8-7-9-11-12/h2*7-11H,5-6H2,1-4H3/b16-13+;16-13-.
What are the key properties of methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate?
methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate has a molecular weight of 526.67 g/mol, XLogP of 6.32, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate;methyl (2Z)-2-(3-methylpentan-3-yloxyimino)-2-phenylacetate is sourced from PubChem (CID 159710722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).