[(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate

C9H15NO3 — CID 162411492

IUPAC[(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate
SMILESCC(=O)/C(C)=N/OC(=O)C(C)(C)C
InChIInChI=1S/C9H15NO3/c1-6(7(2)11)10-13-8(12)9(3,4)5/h1-5H3/b10-6+
InChIKeyHLGIFJBZKWZHPB-UXBLZVDNSA-N
MW185.22 g/mol
LogP1.54
Rot. Bonds2

About [(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate

[(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate (PubChem CID 162411492) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is [(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate
PubChem CID162411492
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name[(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate
SMILESCC(=O)/C(C)=N/OC(=O)C(C)(C)C
InChIInChI=1S/C9H15NO3/c1-6(7(2)11)10-13-8(12)9(3,4)5/h1-5H3/b10-6+
InChIKeyHLGIFJBZKWZHPB-UXBLZVDNSA-N
XLogP1.54
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

[(Z)-3-oxobutan-2-ylideneamino] acetate
CID 5385838
(methylideneamino) 2,2-dimethylpropanoate
CID 141484489
[(E)-ethylideneamino] 2,2-dimethylpropanoate
CID 166590786
[(E)-3-oxobutan-2-ylideneamino] propanimidate
CID 11763670
[(E)-1-(3-methoxyphenyl)ethylideneamino] 2,2-dimethylpropanoate
CID 138968016
acetyl 2,2-dimethylpropanoate;silver
CID 146467098
[(Z)-1-chloroethylideneamino] 2,2,2-trifluoroacetate
CID 88744395
ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
CID 157432719
2-(2,2-dimethylpropanoyloxyimino)-2-(3-hydroxyphenyl)acetic acid
CID 54113679
propan-2-yl 2,2-dimethylpropaneperoxoate
CID 54308386
(diaminomethylideneamino) 2,2,3-trimethylbutanoate
CID 140539809
[(Z)-2,2,4-trimethylpentan-3-ylideneamino] acetate
CID 129117712

Frequently Asked Questions

What is the IUPAC name of [(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate (CID 162411492) is [(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate is CC(=O)/C(C)=N/OC(=O)C(C)(C)C.
What is the InChIKey of [(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate?
The InChIKey is HLGIFJBZKWZHPB-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6(7(2)11)10-13-8(12)9(3,4)5/h1-5H3/b10-6+.
What are the key properties of [(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate?
[(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate has a molecular weight of 185.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate is sourced from PubChem (CID 162411492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).