(E)-4-pyrrolidin-2-ylbut-3-en-2-one

C8H13NO — CID 10866406

IUPAC(E)-4-pyrrolidin-2-ylbut-3-en-2-one
SMILESCC(=O)/C=C/C1CCCN1
InChIInChI=1S/C8H13NO/c1-7(10)4-5-8-3-2-6-9-8/h4-5,8-9H,2-3,6H2,1H3/b5-4+
InChIKeyZDEOZEQSSXDTDC-SNAWJCMRSA-N
MW139.20 g/mol
LogP0.88
Rot. Bonds2

About (E)-4-pyrrolidin-2-ylbut-3-en-2-one

(E)-4-pyrrolidin-2-ylbut-3-en-2-one (PubChem CID 10866406) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-4-pyrrolidin-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-pyrrolidin-2-ylbut-3-en-2-one
PubChem CID10866406
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-4-pyrrolidin-2-ylbut-3-en-2-one
SMILESCC(=O)/C=C/C1CCCN1
InChIInChI=1S/C8H13NO/c1-7(10)4-5-8-3-2-6-9-8/h4-5,8-9H,2-3,6H2,1H3/b5-4+
InChIKeyZDEOZEQSSXDTDC-SNAWJCMRSA-N
XLogP0.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-pyrrolidin-2-ylbut-3-en-2-one?
The IUPAC name of (E)-4-pyrrolidin-2-ylbut-3-en-2-one (CID 10866406) is (E)-4-pyrrolidin-2-ylbut-3-en-2-one.
What is the SMILES notation for (E)-4-pyrrolidin-2-ylbut-3-en-2-one?
The canonical SMILES for (E)-4-pyrrolidin-2-ylbut-3-en-2-one is CC(=O)/C=C/C1CCCN1.
What is the InChIKey of (E)-4-pyrrolidin-2-ylbut-3-en-2-one?
The InChIKey is ZDEOZEQSSXDTDC-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(10)4-5-8-3-2-6-9-8/h4-5,8-9H,2-3,6H2,1H3/b5-4+.
What are the key properties of (E)-4-pyrrolidin-2-ylbut-3-en-2-one?
(E)-4-pyrrolidin-2-ylbut-3-en-2-one has a molecular weight of 139.20 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-pyrrolidin-2-ylbut-3-en-2-one is sourced from PubChem (CID 10866406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).