1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate

C19H27NO5 — CID 70227075

IUPAC1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate
SMILESC=CCC(=C)C(=O)O.C=CCOC(=O)C(=C)C.C=CN1CCCC1=O
InChIInChI=1S/C7H10O2.C6H9NO.C6H8O2/c1-4-5-9-7(8)6(2)3;1-2-7-5-3-4-6(7)8;1-3-4-5(2)6(7)8/h4H,1-2,5H2,3H3;2H,1,3-5H2;3H,1-2,4H2,(H,7,8)
InChIKeyVCLWSTGXQPLKMH-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.25
Rot. Bonds7

About 1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate

1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate (PubChem CID 70227075) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate
PubChem CID70227075
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate
SMILESC=CCC(=C)C(=O)O.C=CCOC(=O)C(=C)C.C=CN1CCCC1=O
InChIInChI=1S/C7H10O2.C6H9NO.C6H8O2/c1-4-5-9-7(8)6(2)3;1-2-7-5-3-4-6(7)8;1-3-4-5(2)6(7)8/h4H,1-2,5H2,3H3;2H,1,3-5H2;3H,1-2,4H2,(H,7,8)
InChIKeyVCLWSTGXQPLKMH-UHFFFAOYSA-N
XLogP3.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate?
The IUPAC name of 1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate (CID 70227075) is 1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate is C=CCC(=C)C(=O)O.C=CCOC(=O)C(=C)C.C=CN1CCCC1=O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate?
The InChIKey is VCLWSTGXQPLKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.C6H9NO.C6H8O2/c1-4-5-9-7(8)6(2)3;1-2-7-5-3-4-6(7)8;1-3-4-5(2)6(7)8/h4H,1-2,5H2,3H3;2H,1,3-5H2;3H,1-2,4H2,(H,7,8).
What are the key properties of 1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate?
1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate has a molecular weight of 349.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;2-methylidenepent-4-enoic acid;prop-2-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 70227075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).