2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid

C17H27NO4 — CID 57045403

IUPAC2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid
SMILESCC(=CC(=CC1CC(C)(C)N(C)C(C)(C)C1)C(=O)O)C(=O)O
InChIInChI=1S/C17H27NO4/c1-11(14(19)20)7-13(15(21)22)8-12-9-16(2,3)18(6)17(4,5)10-12/h7-8,12H,9-10H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyIZPIQLKWBRMRNV-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.93
Rot. Bonds4

About 2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid

2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid (PubChem CID 57045403) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid.

Molecular Properties

Compound Name2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid
PubChem CID57045403
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid
SMILESCC(=CC(=CC1CC(C)(C)N(C)C(C)(C)C1)C(=O)O)C(=O)O
InChIInChI=1S/C17H27NO4/c1-11(14(19)20)7-13(15(21)22)8-12-9-16(2,3)18(6)17(4,5)10-12/h7-8,12H,9-10H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyIZPIQLKWBRMRNV-UHFFFAOYSA-N
XLogP2.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid?
The IUPAC name of 2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid (CID 57045403) is 2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid.
What is the SMILES notation for 2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid?
The canonical SMILES for 2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid is CC(=CC(=CC1CC(C)(C)N(C)C(C)(C)C1)C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid?
The InChIKey is IZPIQLKWBRMRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-11(14(19)20)7-13(15(21)22)8-12-9-16(2,3)18(6)17(4,5)10-12/h7-8,12H,9-10H2,1-6H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid?
2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid has a molecular weight of 309.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methylidene]pent-2-enedioic acid is sourced from PubChem (CID 57045403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).