methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate

C12H17NO4 — CID 11042815

IUPACmethyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate
SMILESCCN1C(=O)C/C(=C\CCCC(=O)OC)C1=O
InChIInChI=1S/C12H17NO4/c1-3-13-10(14)8-9(12(13)16)6-4-5-7-11(15)17-2/h6H,3-5,7-8H2,1-2H3/b9-6+
InChIKeyBKDYVUKDPBCNHF-RMKNXTFCSA-N
MW239.27 g/mol
LogP1.03
Rot. Bonds5

About methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate

methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate (PubChem CID 11042815) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate.

Molecular Properties

Compound Namemethyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate
PubChem CID11042815
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate
SMILESCCN1C(=O)C/C(=C\CCCC(=O)OC)C1=O
InChIInChI=1S/C12H17NO4/c1-3-13-10(14)8-9(12(13)16)6-4-5-7-11(15)17-2/h6H,3-5,7-8H2,1-2H3/b9-6+
InChIKeyBKDYVUKDPBCNHF-RMKNXTFCSA-N
XLogP1.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate?
The IUPAC name of methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate (CID 11042815) is methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate.
What is the SMILES notation for methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate?
The canonical SMILES for methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate is CCN1C(=O)C/C(=C\CCCC(=O)OC)C1=O.
What is the InChIKey of methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate?
The InChIKey is BKDYVUKDPBCNHF-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-13-10(14)8-9(12(13)16)6-4-5-7-11(15)17-2/h6H,3-5,7-8H2,1-2H3/b9-6+.
What are the key properties of methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate?
methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate has a molecular weight of 239.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-(1-ethyl-2,5-dioxopyrrolidin-3-ylidene)pentanoate is sourced from PubChem (CID 11042815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).