but-3-enoic acid;ethene;pyrrolidin-2-one

C10H17NO3 — CID 157363555

IUPACbut-3-enoic acid;ethene;pyrrolidin-2-one
SMILESC=C.C=CCC(=O)O.O=C1CCCN1
InChIInChI=1S/C4H7NO.C4H6O2.C2H4/c6-4-2-1-3-5-4;1-2-3-4(5)6;1-2/h1-3H2,(H,5,6);2H,1,3H2,(H,5,6);1-2H2
InChIKeyBIXKXMNEMBHQND-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.35
Rot. Bonds2

About but-3-enoic acid;ethene;pyrrolidin-2-one

but-3-enoic acid;ethene;pyrrolidin-2-one (PubChem CID 157363555) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is but-3-enoic acid;ethene;pyrrolidin-2-one.

Molecular Properties

Compound Namebut-3-enoic acid;ethene;pyrrolidin-2-one
PubChem CID157363555
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namebut-3-enoic acid;ethene;pyrrolidin-2-one
SMILESC=C.C=CCC(=O)O.O=C1CCCN1
InChIInChI=1S/C4H7NO.C4H6O2.C2H4/c6-4-2-1-3-5-4;1-2-3-4(5)6;1-2/h1-3H2,(H,5,6);2H,1,3H2,(H,5,6);1-2H2
InChIKeyBIXKXMNEMBHQND-UHFFFAOYSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enoic acid;ethene;pyrrolidin-2-one?
The IUPAC name of but-3-enoic acid;ethene;pyrrolidin-2-one (CID 157363555) is but-3-enoic acid;ethene;pyrrolidin-2-one.
What is the SMILES notation for but-3-enoic acid;ethene;pyrrolidin-2-one?
The canonical SMILES for but-3-enoic acid;ethene;pyrrolidin-2-one is C=C.C=CCC(=O)O.O=C1CCCN1.
What is the InChIKey of but-3-enoic acid;ethene;pyrrolidin-2-one?
The InChIKey is BIXKXMNEMBHQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C4H6O2.C2H4/c6-4-2-1-3-5-4;1-2-3-4(5)6;1-2/h1-3H2,(H,5,6);2H,1,3H2,(H,5,6);1-2H2.
What are the key properties of but-3-enoic acid;ethene;pyrrolidin-2-one?
but-3-enoic acid;ethene;pyrrolidin-2-one has a molecular weight of 199.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;ethene;pyrrolidin-2-one is sourced from PubChem (CID 157363555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).