but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene

C21H29NO2 — CID 163871820

IUPACbut-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene
SMILESC=CC.C=CC(C)=O.C=CN1CCCC1=O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C6H9NO.C4H6O.C3H6/c1-2-8-6-4-3-5-7-8;1-2-7-5-3-4-6(7)8;1-3-4(2)5;1-3-2/h2-7H,1H2;2H,1,3-5H2;3H,1H2,2H3;3H,1H2,2H3
InChIKeyPLLVDFGXGHWQCY-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.04
Rot. Bonds3

About but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene

but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene (PubChem CID 163871820) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene.

Molecular Properties

Compound Namebut-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene
PubChem CID163871820
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Namebut-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene
SMILESC=CC.C=CC(C)=O.C=CN1CCCC1=O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C6H9NO.C4H6O.C3H6/c1-2-8-6-4-3-5-7-8;1-2-7-5-3-4-6(7)8;1-3-4(2)5;1-3-2/h2-7H,1H2;2H,1,3-5H2;3H,1H2,2H3;3H,1H2,2H3
InChIKeyPLLVDFGXGHWQCY-UHFFFAOYSA-N
XLogP5.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene?
The IUPAC name of but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene (CID 163871820) is but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene.
What is the SMILES notation for but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene?
The canonical SMILES for but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene is C=CC.C=CC(C)=O.C=CN1CCCC1=O.C=Cc1ccccc1.
What is the InChIKey of but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene?
The InChIKey is PLLVDFGXGHWQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C6H9NO.C4H6O.C3H6/c1-2-8-6-4-3-5-7-8;1-2-7-5-3-4-6(7)8;1-3-4(2)5;1-3-2/h2-7H,1H2;2H,1,3-5H2;3H,1H2,2H3;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene?
but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene has a molecular weight of 327.47 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;1-ethenylpyrrolidin-2-one;prop-1-ene;styrene is sourced from PubChem (CID 163871820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).