methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate

C10H17NO2 — CID 123923233

IUPACmethyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate
SMILESC/C=C(C(=O)OC)\C(C)=N\C(C)C
InChIInChI=1S/C10H17NO2/c1-6-9(10(12)13-5)8(4)11-7(2)3/h6-7H,1-5H3/b9-6+,11-8+
InChIKeyNTXOAQZXKUYENI-DNLSTQPZSA-N
MW183.25 g/mol
LogP1.98
Rot. Bonds3

About methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate

methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate (PubChem CID 123923233) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate
PubChem CID123923233
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate
SMILESC/C=C(C(=O)OC)\C(C)=N\C(C)C
InChIInChI=1S/C10H17NO2/c1-6-9(10(12)13-5)8(4)11-7(2)3/h6-7H,1-5H3/b9-6+,11-8+
InChIKeyNTXOAQZXKUYENI-DNLSTQPZSA-N
XLogP1.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-2-acetyl-4-methylpent-2-enoate
CID 23247156
methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate
CID 90225162
methyl 3,4-diamino-2-propan-2-yliminobut-3-enoate
CID 174027951
dimethyl (3E)-2-(dimethoxymethylidene)-3-ethylidenebutanedioate
CID 10890133
dimethyl 2-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pent-2-enedioate
CID 123791349
dimethyl 2-(formyloxymethylidene)propanedioate
CID 54473959
methyl (2E,4S)-2-ethylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 101245367
methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
dimethyl oxalate
CID 11120
methyl (Z)-2-(1-chloroethenyl)-4-methylpent-2-enoate
CID 16742719
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
methyl (E)-2,3,4-trimethylpent-2-enoate
CID 122645067

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate?
The IUPAC name of methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate (CID 123923233) is methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate.
What is the SMILES notation for methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate?
The canonical SMILES for methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate is C/C=C(C(=O)OC)\C(C)=N\C(C)C.
What is the InChIKey of methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate?
The InChIKey is NTXOAQZXKUYENI-DNLSTQPZSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6-9(10(12)13-5)8(4)11-7(2)3/h6-7H,1-5H3/b9-6+,11-8+.
What are the key properties of methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate?
methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate has a molecular weight of 183.25 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate is sourced from PubChem (CID 123923233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).