dibutyl but-2-enedioate;pyrrolidin-2-one

C16H27NO5 — CID 70591024

IUPACdibutyl but-2-enedioate;pyrrolidin-2-one
SMILESCCCCOC(=O)C=CC(=O)OCCCC.O=C1CCCN1
InChIInChI=1S/C12H20O4.C4H7NO/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;6-4-2-1-3-5-4/h7-8H,3-6,9-10H2,1-2H3;1-3H2,(H,5,6)
InChIKeyYVUCLQQAKBPZHY-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.13
Rot. Bonds8

About dibutyl but-2-enedioate;pyrrolidin-2-one

dibutyl but-2-enedioate;pyrrolidin-2-one (PubChem CID 70591024) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is dibutyl but-2-enedioate;pyrrolidin-2-one.

Molecular Properties

Compound Namedibutyl but-2-enedioate;pyrrolidin-2-one
PubChem CID70591024
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Namedibutyl but-2-enedioate;pyrrolidin-2-one
SMILESCCCCOC(=O)C=CC(=O)OCCCC.O=C1CCCN1
InChIInChI=1S/C12H20O4.C4H7NO/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;6-4-2-1-3-5-4/h7-8H,3-6,9-10H2,1-2H3;1-3H2,(H,5,6)
InChIKeyYVUCLQQAKBPZHY-UHFFFAOYSA-N
XLogP2.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl but-2-enedioate;pyrrolidin-2-one?
The IUPAC name of dibutyl but-2-enedioate;pyrrolidin-2-one (CID 70591024) is dibutyl but-2-enedioate;pyrrolidin-2-one.
What is the SMILES notation for dibutyl but-2-enedioate;pyrrolidin-2-one?
The canonical SMILES for dibutyl but-2-enedioate;pyrrolidin-2-one is CCCCOC(=O)C=CC(=O)OCCCC.O=C1CCCN1.
What is the InChIKey of dibutyl but-2-enedioate;pyrrolidin-2-one?
The InChIKey is YVUCLQQAKBPZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.C4H7NO/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;6-4-2-1-3-5-4/h7-8H,3-6,9-10H2,1-2H3;1-3H2,(H,5,6).
What are the key properties of dibutyl but-2-enedioate;pyrrolidin-2-one?
dibutyl but-2-enedioate;pyrrolidin-2-one has a molecular weight of 313.39 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl but-2-enedioate;pyrrolidin-2-one is sourced from PubChem (CID 70591024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).