dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate

C12H19NO4 — CID 90976962

IUPACdimethyl 4-(tert-butyliminomethyl)pent-2-enedioate
SMILESCOC(=O)C=CC(/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/h6-9H,1-5H3/b7-6?,13-8+
InChIKeyZSIJLKLQRREVTP-KAORETLCSA-N
MW241.29 g/mol
LogP1.37
Rot. Bonds4

About dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate

dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate (PubChem CID 90976962) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 4-(tert-butyliminomethyl)pent-2-enedioate
PubChem CID90976962
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namedimethyl 4-(tert-butyliminomethyl)pent-2-enedioate
SMILESCOC(=O)C=CC(/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/h6-9H,1-5H3/b7-6?,13-8+
InChIKeyZSIJLKLQRREVTP-KAORETLCSA-N
XLogP1.37
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 ≤ 51.37
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

Diethyl 4-methanimidoylpent-2-enedioate
CID 57096989
Dibutyl 4-methanimidoylpent-2-enedioate
CID 57276320
Dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate
CID 123574621
methyl (E)-5-tert-butylimino-4,4-dimethylpent-2-enoate
CID 13524815

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate?
The IUPAC name of dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate (CID 90976962) is dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate.
What is the SMILES notation for dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate?
The canonical SMILES for dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate is COC(=O)C=CC(/C=N/C(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate?
The InChIKey is ZSIJLKLQRREVTP-KAORETLCSA-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/h6-9H,1-5H3/b7-6?,13-8+.
What are the key properties of dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate?
dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate has a molecular weight of 241.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate is sourced from PubChem (CID 90976962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).