bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one

C16H21NO5 — CID 70547170

IUPACbis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one
SMILESC=CCOC(=O)/C=C\C(=O)OCC=C.C=CN1CCCC1=O
InChIInChI=1S/C10H12O4.C6H9NO/c1-3-7-13-9(11)5-6-10(12)14-8-4-2;1-2-7-5-3-4-6(7)8/h3-6H,1-2,7-8H2;2H,1,3-5H2/b6-5-;
InChIKeyKPFPKTUTMZMHJS-YSMBQZINSA-N
MW307.35 g/mol
LogP1.75
Rot. Bonds7

About bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one

bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one (PubChem CID 70547170) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Namebis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one
PubChem CID70547170
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namebis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one
SMILESC=CCOC(=O)/C=C\C(=O)OCC=C.C=CN1CCCC1=O
InChIInChI=1S/C10H12O4.C6H9NO/c1-3-7-13-9(11)5-6-10(12)14-8-4-2;1-2-7-5-3-4-6(7)8/h3-6H,1-2,7-8H2;2H,1,3-5H2/b6-5-;
InChIKeyKPFPKTUTMZMHJS-YSMBQZINSA-N
XLogP1.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one?
The IUPAC name of bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one (CID 70547170) is bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one.
What is the SMILES notation for bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one?
The canonical SMILES for bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one is C=CCOC(=O)/C=C\C(=O)OCC=C.C=CN1CCCC1=O.
What is the InChIKey of bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one?
The InChIKey is KPFPKTUTMZMHJS-YSMBQZINSA-N. The full InChI is InChI=1S/C10H12O4.C6H9NO/c1-3-7-13-9(11)5-6-10(12)14-8-4-2;1-2-7-5-3-4-6(7)8/h3-6H,1-2,7-8H2;2H,1,3-5H2/b6-5-;.
What are the key properties of bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one?
bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one has a molecular weight of 307.35 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (Z)-but-2-enedioate;1-ethenylpyrrolidin-2-one is sourced from PubChem (CID 70547170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).