butanoic acid;1-prop-2-enylpyrrolidin-2-one

C11H19NO3 — CID 68796097

IUPACbutanoic acid;1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CCCC1=O.CCCC(=O)O
InChIInChI=1S/C7H11NO.C4H8O2/c1-2-5-8-6-3-4-7(8)9;1-2-3-4(5)6/h2H,1,3-6H2;2-3H2,1H3,(H,5,6)
InChIKeyPEMJXNBASPNRGG-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.67
Rot. Bonds4

About butanoic acid;1-prop-2-enylpyrrolidin-2-one

butanoic acid;1-prop-2-enylpyrrolidin-2-one (PubChem CID 68796097) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is butanoic acid;1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Namebutanoic acid;1-prop-2-enylpyrrolidin-2-one
PubChem CID68796097
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namebutanoic acid;1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1CCCC1=O.CCCC(=O)O
InChIInChI=1S/C7H11NO.C4H8O2/c1-2-5-8-6-3-4-7(8)9;1-2-3-4(5)6/h2H,1,3-6H2;2-3H2,1H3,(H,5,6)
InChIKeyPEMJXNBASPNRGG-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
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 butanoic acid;1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of butanoic acid;1-prop-2-enylpyrrolidin-2-one (CID 68796097) is butanoic acid;1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for butanoic acid;1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for butanoic acid;1-prop-2-enylpyrrolidin-2-one is C=CCN1CCCC1=O.CCCC(=O)O.
What is the InChIKey of butanoic acid;1-prop-2-enylpyrrolidin-2-one?
The InChIKey is PEMJXNBASPNRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C4H8O2/c1-2-5-8-6-3-4-7(8)9;1-2-3-4(5)6/h2H,1,3-6H2;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;1-prop-2-enylpyrrolidin-2-one?
butanoic acid;1-prop-2-enylpyrrolidin-2-one has a molecular weight of 213.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 68796097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).