2-(tert-butyliminomethyl)pent-2-enedioic acid

C10H15NO4 — CID 123790613

IUPAC2-(tert-butyliminomethyl)pent-2-enedioic acid
SMILESCC(C)(C)/N=C/C(=CCC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO4/c1-10(2,3)11-6-7(9(14)15)4-5-8(12)13/h4,6H,5H2,1-3H3,(H,12,13)(H,14,15)/b7-4?,11-6+
InChIKeyRECOAPLALRTHAC-RNGHBCSDSA-N
MW213.23 g/mol
LogP1.34
Rot. Bonds4

About 2-(tert-butyliminomethyl)pent-2-enedioic acid

2-(tert-butyliminomethyl)pent-2-enedioic acid (PubChem CID 123790613) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-(tert-butyliminomethyl)pent-2-enedioic acid.

Molecular Properties

Compound Name2-(tert-butyliminomethyl)pent-2-enedioic acid
PubChem CID123790613
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-(tert-butyliminomethyl)pent-2-enedioic acid
SMILESCC(C)(C)/N=C/C(=CCC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO4/c1-10(2,3)11-6-7(9(14)15)4-5-8(12)13/h4,6H,5H2,1-3H3,(H,12,13)(H,14,15)/b7-4?,11-6+
InChIKeyRECOAPLALRTHAC-RNGHBCSDSA-N
XLogP1.34
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.34
H-Bond Donors ≤ 52
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

2,3-Dihydropyridine-3,5-dicarboxylic acid
CID 54246370
2,3-Dihydropyridine-5-carboxylic acid
CID 54446559
3H-pyridin-1-ium-5-carboxylic acid
CID 57022444
3H-pyridin-1-ium-3,5-dicarboxylic acid
CID 57261306
(3R)-2,3-dihydropyridine-3,5-dicarboxylic acid
CID 68751991
2,3-Dihydropyridine-3,5-dicarboxylic acid;hydrochloride
CID 70024565
2-Methyl-2,3-dihydropyridine-5-carboxylic acid
CID 90878652
5,5-Dimethyl-6-oxopyridine-3-carboxylic acid
CID 91486078
(2E,5E,7E)-5-methyl-4-methylimino-7-(2-methyliminoethylidene)-2-[(Z)-prop-1-enyl]octa-2,5-dienedioic acid
CID 117711183
2-methyl-2H-pyrrole-4-carboxylic acid
CID 123510980
Dimethyl 2-(tert-butyliminomethyl)pent-2-enedioate
CID 123574621
(Z)-2-ethyl-3-(methyliminomethyl)but-2-enedioic acid
CID 123915460

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butyliminomethyl)pent-2-enedioic acid?
The IUPAC name of 2-(tert-butyliminomethyl)pent-2-enedioic acid (CID 123790613) is 2-(tert-butyliminomethyl)pent-2-enedioic acid.
What is the SMILES notation for 2-(tert-butyliminomethyl)pent-2-enedioic acid?
The canonical SMILES for 2-(tert-butyliminomethyl)pent-2-enedioic acid is CC(C)(C)/N=C/C(=CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(tert-butyliminomethyl)pent-2-enedioic acid?
The InChIKey is RECOAPLALRTHAC-RNGHBCSDSA-N. The full InChI is InChI=1S/C10H15NO4/c1-10(2,3)11-6-7(9(14)15)4-5-8(12)13/h4,6H,5H2,1-3H3,(H,12,13)(H,14,15)/b7-4?,11-6+.
What are the key properties of 2-(tert-butyliminomethyl)pent-2-enedioic acid?
2-(tert-butyliminomethyl)pent-2-enedioic acid has a molecular weight of 213.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyliminomethyl)pent-2-enedioic acid is sourced from PubChem (CID 123790613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).