but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile

C18H26N2O5 — CID 174803535

IUPACbut-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile
SMILESC=CC#N.C=CCC(=O)O.C=CN1CCCC1=O.C=COC(=O)CC
InChIInChI=1S/C6H9NO.C5H8O2.C4H6O2.C3H3N/c1-2-7-5-3-4-6(7)8;1-3-5(6)7-4-2;1-2-3-4(5)6;1-2-3-4/h2H,1,3-5H2;4H,2-3H2,1H3;2H,1,3H2,(H,5,6);2H,1H2
InChIKeyBUWYTGFPAWANLF-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.18
Rot. Bonds5

About but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile

but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile (PubChem CID 174803535) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile.

Molecular Properties

Compound Namebut-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile
PubChem CID174803535
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namebut-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile
SMILESC=CC#N.C=CCC(=O)O.C=CN1CCCC1=O.C=COC(=O)CC
InChIInChI=1S/C6H9NO.C5H8O2.C4H6O2.C3H3N/c1-2-7-5-3-4-6(7)8;1-3-5(6)7-4-2;1-2-3-4(5)6;1-2-3-4/h2H,1,3-5H2;4H,2-3H2,1H3;2H,1,3H2,(H,5,6);2H,1H2
InChIKeyBUWYTGFPAWANLF-UHFFFAOYSA-N
XLogP3.18
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-ethenylpyrrolidin-2-one;prop-2-enenitrile
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Frequently Asked Questions

What is the IUPAC name of but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile?
The IUPAC name of but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile (CID 174803535) is but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile.
What is the SMILES notation for but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile?
The canonical SMILES for but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile is C=CC#N.C=CCC(=O)O.C=CN1CCCC1=O.C=COC(=O)CC.
What is the InChIKey of but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile?
The InChIKey is BUWYTGFPAWANLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO.C5H8O2.C4H6O2.C3H3N/c1-2-7-5-3-4-6(7)8;1-3-5(6)7-4-2;1-2-3-4(5)6;1-2-3-4/h2H,1,3-5H2;4H,2-3H2,1H3;2H,1,3H2,(H,5,6);2H,1H2.
What are the key properties of but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile?
but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile has a molecular weight of 350.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;ethenyl propanoate;1-ethenylpyrrolidin-2-one;prop-2-enenitrile is sourced from PubChem (CID 174803535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).