dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate

C12H19NO5 — CID 135003102

IUPACdimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate
SMILESCOC(=O)C(=C=NC(C)(C)C)C(OC)C(=O)OC
InChIInChI=1S/C12H19NO5/c1-12(2,3)13-7-8(10(14)17-5)9(16-4)11(15)18-6/h9H,1-6H3
InChIKeyHAMIOXNIVGLTEQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.74
Rot. Bonds4

About dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate

dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate (PubChem CID 135003102) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate
PubChem CID135003102
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namedimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate
SMILESCOC(=O)C(=C=NC(C)(C)C)C(OC)C(=O)OC
InChIInChI=1S/C12H19NO5/c1-12(2,3)13-7-8(10(14)17-5)9(16-4)11(15)18-6/h9H,1-6H3
InChIKeyHAMIOXNIVGLTEQ-UHFFFAOYSA-N
XLogP0.74
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

dimethyl 2-(cyclohexyliminomethylidene)-3-methoxybutanedioate
CID 135004319
dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate
CID 132561806
dimethyl (2S,3R,4S,5R)-2,3,4,5-tetramethoxyhexanedioate
CID 59866878
1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate
CID 97304780
dimethyl (2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxy]butanedioate
CID 14143488
methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 87730682
propan-2-yl 2-tert-butyliminoacetate
CID 101067356
methyl 4,4-dimethyl-2-(methylamino)pentanoate
CID 62949491
dimethyl 2-methoxycarbonyloxypropanedioate
CID 88550478
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate
CID 141414463
dimethyl oxalate
CID 11120

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate?
The IUPAC name of dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate (CID 135003102) is dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate.
What is the SMILES notation for dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate?
The canonical SMILES for dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate is COC(=O)C(=C=NC(C)(C)C)C(OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate?
The InChIKey is HAMIOXNIVGLTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(2,3)13-7-8(10(14)17-5)9(16-4)11(15)18-6/h9H,1-6H3.
What are the key properties of dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate?
dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate has a molecular weight of 257.29 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate is sourced from PubChem (CID 135003102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).