dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate

C12H19NO4 — CID 123574621

IUPACdimethyl 2-(tert-butyliminomethyl)pent-2-enedioate
SMILESCOC(=O)CC=C(/C=N/C(C)(C)C)C(=O)OC
InChIInChI=1S/C12H19NO4/c1-12(2,3)13-8-9(11(15)17-5)6-7-10(14)16-4/h6,8H,7H2,1-5H3/b9-6?,13-8+
InChIKeyNHOAUBDVZFDQIZ-NVUOXZQRSA-N
MW241.29 g/mol
LogP1.52
Rot. Bonds4

About dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate

dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate (PubChem CID 123574621) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(tert-butyliminomethyl)pent-2-enedioate
PubChem CID123574621
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namedimethyl 2-(tert-butyliminomethyl)pent-2-enedioate
SMILESCOC(=O)CC=C(/C=N/C(C)(C)C)C(=O)OC
InChIInChI=1S/C12H19NO4/c1-12(2,3)13-8-9(11(15)17-5)6-7-10(14)16-4/h6,8H,7H2,1-5H3/b9-6?,13-8+
InChIKeyNHOAUBDVZFDQIZ-NVUOXZQRSA-N
XLogP1.52
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-fluoro-2,3-dihydropyridine-5-carboxylate
CID 123599641
methyl (E)-4-tert-butylimino-3-methylbut-2-enoate
CID 134994231
Methyl 2-methyl-2,3-dihydropyridine-5-carboxylate
CID 68203851
Dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate
CID 90976962
Methyl 4-(methyliminomethyl)hexa-2,4-dienoate
CID 123351285
Methyl 2,3-dihydropyridine-5-carboxylate
CID 123518224
2-(Tert-butyliminomethyl)pent-2-enedioic acid
CID 123790613
methyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133394
methyl (Z,2E)-2-(2-methyliminoethylidene)pent-3-enoate
CID 124133595
Ethyl 2,3-dihydropyridine-5-carboxylate
CID 142881650
ethyl (E)-2-(methyliminomethyl)pent-2-enoate
CID 142881652
Ethyl 2-(methyliminomethyl)hexa-2,5-dienoate
CID 142907849

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate?
The IUPAC name of dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate (CID 123574621) is dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate.
What is the SMILES notation for dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate?
The canonical SMILES for dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate is COC(=O)CC=C(/C=N/C(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate?
The InChIKey is NHOAUBDVZFDQIZ-NVUOXZQRSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)13-8-9(11(15)17-5)6-7-10(14)16-4/h6,8H,7H2,1-5H3/b9-6?,13-8+.
What are the key properties of dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate?
dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate has a molecular weight of 241.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate is sourced from PubChem (CID 123574621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).