ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid

C13H17NO5 — CID 158477857

IUPACethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid
SMILESC=CC1CCN(C=CC(=O)O)C1=O.C=COC(C)=O
InChIInChI=1S/C9H11NO3.C4H6O2/c1-2-7-3-5-10(9(7)13)6-4-8(11)12;1-3-6-4(2)5/h2,4,6-7H,1,3,5H2,(H,11,12);3H,1H2,2H3
InChIKeyHHDQNVJMMAAUIW-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.31
Rot. Bonds4

About ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid

ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid (PubChem CID 158477857) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Nameethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid
PubChem CID158477857
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nameethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid
SMILESC=CC1CCN(C=CC(=O)O)C1=O.C=COC(C)=O
InChIInChI=1S/C9H11NO3.C4H6O2/c1-2-7-3-5-10(9(7)13)6-4-8(11)12;1-3-6-4(2)5/h2,4,6-7H,1,3,5H2,(H,11,12);3H,1H2,2H3
InChIKeyHHDQNVJMMAAUIW-UHFFFAOYSA-N
XLogP1.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid?
The IUPAC name of ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid (CID 158477857) is ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid.
What is the SMILES notation for ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid?
The canonical SMILES for ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid is C=CC1CCN(C=CC(=O)O)C1=O.C=COC(C)=O.
What is the InChIKey of ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid?
The InChIKey is HHDQNVJMMAAUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C4H6O2/c1-2-7-3-5-10(9(7)13)6-4-8(11)12;1-3-6-4(2)5/h2,4,6-7H,1,3,5H2,(H,11,12);3H,1H2,2H3.
What are the key properties of ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid?
ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 158477857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).