[(5-oxo-5-phenylpentan-2-ylidene)amino] acetate

C13H15NO3 — CID 173378675

IUPAC[(5-oxo-5-phenylpentan-2-ylidene)amino] acetate
SMILESCC(=O)ON=C(C)CCC(=O)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-10(14-17-11(2)15)8-9-13(16)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
InChIKeySXGCNSRRUJWLEJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.59
Rot. Bonds5

About [(5-oxo-5-phenylpentan-2-ylidene)amino] acetate

[(5-oxo-5-phenylpentan-2-ylidene)amino] acetate (PubChem CID 173378675) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is [(5-oxo-5-phenylpentan-2-ylidene)amino] acetate.

Molecular Properties

Compound Name[(5-oxo-5-phenylpentan-2-ylidene)amino] acetate
PubChem CID173378675
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name[(5-oxo-5-phenylpentan-2-ylidene)amino] acetate
SMILESCC(=O)ON=C(C)CCC(=O)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-10(14-17-11(2)15)8-9-13(16)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
InChIKeySXGCNSRRUJWLEJ-UHFFFAOYSA-N
XLogP2.59
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[(5Z)-5-acetyloxyimino-5-phenylpentan-2-ylidene]amino] acetate
CID 87328863
[(E)-1-phenylethylideneamino] acetate
CID 5392489
(3E)-3-methoxyimino-1-phenylbutan-1-one
CID 14615206
[(2-bromo-1-phenylethylidene)amino] acetate
CID 86233217
[(Z)-1-phenylhex-4-ynylideneamino] acetate
CID 177440442
[(4-acetyloxyimino-5-phenylpentan-2-ylidene)amino] acetate
CID 87328065
[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino] acetate
CID 166064621
1,4-diphenyl-4-trimethylsilyloxyiminobutan-1-one
CID 88532056
1-phenylbutan-1-one
CID 10315
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
1-phenylheptane-1,6-dione
CID 11333176
3-methoxy-1-phenylpropan-1-one
CID 10942788

Frequently Asked Questions

What is the IUPAC name of [(5-oxo-5-phenylpentan-2-ylidene)amino] acetate?
The IUPAC name of [(5-oxo-5-phenylpentan-2-ylidene)amino] acetate (CID 173378675) is [(5-oxo-5-phenylpentan-2-ylidene)amino] acetate.
What is the SMILES notation for [(5-oxo-5-phenylpentan-2-ylidene)amino] acetate?
The canonical SMILES for [(5-oxo-5-phenylpentan-2-ylidene)amino] acetate is CC(=O)ON=C(C)CCC(=O)c1ccccc1.
What is the InChIKey of [(5-oxo-5-phenylpentan-2-ylidene)amino] acetate?
The InChIKey is SXGCNSRRUJWLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10(14-17-11(2)15)8-9-13(16)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3.
What are the key properties of [(5-oxo-5-phenylpentan-2-ylidene)amino] acetate?
[(5-oxo-5-phenylpentan-2-ylidene)amino] acetate has a molecular weight of 233.27 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-oxo-5-phenylpentan-2-ylidene)amino] acetate is sourced from PubChem (CID 173378675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).