5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid

C16H21NO5 — CID 67704005

IUPAC5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid
SMILESC=CN1CCC(C=C(C(=O)O)C(C=C(C)C(=O)O)CC)C1=O
InChIInChI=1S/C16H21NO5/c1-4-11(8-10(3)15(19)20)13(16(21)22)9-12-6-7-17(5-2)14(12)18/h5,8-9,11-12H,2,4,6-7H2,1,3H3,(H,19,20)(H,21,22)
InChIKeyWYVABEGIPSCEFC-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.05
Rot. Bonds7

About 5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid

5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid (PubChem CID 67704005) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid.

Molecular Properties

Compound Name5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid
PubChem CID67704005
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid
SMILESC=CN1CCC(C=C(C(=O)O)C(C=C(C)C(=O)O)CC)C1=O
InChIInChI=1S/C16H21NO5/c1-4-11(8-10(3)15(19)20)13(16(21)22)9-12-6-7-17(5-2)14(12)18/h5,8-9,11-12H,2,4,6-7H2,1,3H3,(H,19,20)(H,21,22)
InChIKeyWYVABEGIPSCEFC-UHFFFAOYSA-N
XLogP2.05
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid?
The IUPAC name of 5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid (CID 67704005) is 5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid.
What is the SMILES notation for 5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid?
The canonical SMILES for 5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid is C=CN1CCC(C=C(C(=O)O)C(C=C(C)C(=O)O)CC)C1=O.
What is the InChIKey of 5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid?
The InChIKey is WYVABEGIPSCEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-11(8-10(3)15(19)20)13(16(21)22)9-12-6-7-17(5-2)14(12)18/h5,8-9,11-12H,2,4,6-7H2,1,3H3,(H,19,20)(H,21,22).
What are the key properties of 5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid?
5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid has a molecular weight of 307.35 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]-4-ethyl-2-methylhex-2-enedioic acid is sourced from PubChem (CID 67704005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).