methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate

C12H19NO3 — CID 123265364

IUPACmethyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate
SMILESC/C=C(C(=O)OC)\C(CC)=N\C(C)C(C)=O
InChIInChI=1S/C12H19NO3/c1-6-10(12(15)16-5)11(7-2)13-8(3)9(4)14/h6,8H,7H2,1-5H3/b10-6+,13-11+
InChIKeyPJFTYOXOROMXAF-DKBLQGDZSA-N
MW225.29 g/mol
LogP1.93
Rot. Bonds5

About methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate

methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate (PubChem CID 123265364) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate
PubChem CID123265364
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate
SMILESC/C=C(C(=O)OC)\C(CC)=N\C(C)C(C)=O
InChIInChI=1S/C12H19NO3/c1-6-10(12(15)16-5)11(7-2)13-8(3)9(4)14/h6,8H,7H2,1-5H3/b10-6+,13-11+
InChIKeyPJFTYOXOROMXAF-DKBLQGDZSA-N
XLogP1.93
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate
CID 176961281
Methyl 4-methyl-2-methylidene-3-methyliminohept-4-enoate
CID 90908985
Ethyl 6-propyl-2,3-dihydropyridine-5-carboxylate
CID 123519400
methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate
CID 123923233
Methyl 2-acetyl-2,3-dihydropyridine-5-carboxylate
CID 144887667
methyl (E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enoate
CID 166676392
methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate
CID 143480891

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate?
The IUPAC name of methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate (CID 123265364) is methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate.
What is the SMILES notation for methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate?
The canonical SMILES for methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate is C/C=C(C(=O)OC)\C(CC)=N\C(C)C(C)=O.
What is the InChIKey of methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate?
The InChIKey is PJFTYOXOROMXAF-DKBLQGDZSA-N. The full InChI is InChI=1S/C12H19NO3/c1-6-10(12(15)16-5)11(7-2)13-8(3)9(4)14/h6,8H,7H2,1-5H3/b10-6+,13-11+.
What are the key properties of methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate?
methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate has a molecular weight of 225.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate is sourced from PubChem (CID 123265364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).