dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one

C18H29NO5 — CID 6441621

IUPACdibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one
SMILESC=CN1CCCC1=O.CCCCOC(=O)/C=C\C(=O)OCCCC
InChIInChI=1S/C12H20O4.C6H9NO/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;1-2-7-5-3-4-6(7)8/h7-8H,3-6,9-10H2,1-2H3;2H,1,3-5H2/b8-7-;
InChIKeyVTSGZZHOICTQME-CFYXSCKTSA-N
MW339.43 g/mol
LogP2.98
Rot. Bonds9

About dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one

dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one (PubChem CID 6441621) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Namedibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one
PubChem CID6441621
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Namedibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one
SMILESC=CN1CCCC1=O.CCCCOC(=O)/C=C\C(=O)OCCCC
InChIInChI=1S/C12H20O4.C6H9NO/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;1-2-7-5-3-4-6(7)8/h7-8H,3-6,9-10H2,1-2H3;2H,1,3-5H2/b8-7-;
InChIKeyVTSGZZHOICTQME-CFYXSCKTSA-N
XLogP2.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
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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Related Compounds

Butyl methacrylate-vinylpyrrolidone copolymer
CID 168854
Ethyl prop-2-enoate--1-ethenylpyrrolidin-2-one (1/1)
CID 168278
Butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate
CID 170852419
1-Ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 170852440
1-Ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate
CID 71440
Butyl prop-2-enoate;1-ethenylpyrrolidin-2-one
CID 21395524
1-Ethenylpyrrolidin-2-one;methyl prop-2-enoate
CID 21524937
maleic anhydride N-vinylpyrrolidone
CID 22904624
Vinylpyrrolidone ethylene glycol dimethacrylate
CID 131713957
1-Ethenylpyrrolidin-2-one;ethyl 2-methylprop-2-enoate
CID 132054508
ethyl (E)-4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate
CID 101480461
Propan-2-yl 4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate
CID 123840950

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one?
The IUPAC name of dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one (CID 6441621) is dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one.
What is the SMILES notation for dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one?
The canonical SMILES for dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one is C=CN1CCCC1=O.CCCCOC(=O)/C=C\C(=O)OCCCC.
What is the InChIKey of dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one?
The InChIKey is VTSGZZHOICTQME-CFYXSCKTSA-N. The full InChI is InChI=1S/C12H20O4.C6H9NO/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;1-2-7-5-3-4-6(7)8/h7-8H,3-6,9-10H2,1-2H3;2H,1,3-5H2/b8-7-;.
What are the key properties of dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one?
dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one has a molecular weight of 339.43 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one is sourced from PubChem (CID 6441621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).