1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid

C23H39NO5 — CID 67562502

IUPAC1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid
SMILESC=CN1CCCC1=O.CCCCC=C(C)C(=O)O.CCCCCC=C(C)C(=O)O
InChIInChI=1S/C9H16O2.C8H14O2.C6H9NO/c1-3-4-5-6-7-8(2)9(10)11;1-3-4-5-6-7(2)8(9)10;1-2-7-5-3-4-6(7)8/h7H,3-6H2,1-2H3,(H,10,11);6H,3-5H2,1-2H3,(H,9,10);2H,1,3-5H2
InChIKeyDATZKRHPWHYKHZ-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.56
Rot. Bonds10

About 1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid

1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid (PubChem CID 67562502) has the molecular formula C23H39NO5 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid
PubChem CID67562502
Molecular FormulaC23H39NO5
Molecular Weight409.57 g/mol
Exact Mass409.28
IUPAC Name1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid
SMILESC=CN1CCCC1=O.CCCCC=C(C)C(=O)O.CCCCCC=C(C)C(=O)O
InChIInChI=1S/C9H16O2.C8H14O2.C6H9NO/c1-3-4-5-6-7-8(2)9(10)11;1-3-4-5-6-7(2)8(9)10;1-2-7-5-3-4-6(7)8/h7H,3-6H2,1-2H3,(H,10,11);6H,3-5H2,1-2H3,(H,9,10);2H,1,3-5H2
InChIKeyDATZKRHPWHYKHZ-UHFFFAOYSA-N
XLogP5.56
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methylhept-2-enoic acid;2-methyloct-2-enoic acid?
The IUPAC name of 1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid (CID 67562502) is 1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid is C=CN1CCCC1=O.CCCCC=C(C)C(=O)O.CCCCCC=C(C)C(=O)O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid?
The InChIKey is DATZKRHPWHYKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C8H14O2.C6H9NO/c1-3-4-5-6-7-8(2)9(10)11;1-3-4-5-6-7(2)8(9)10;1-2-7-5-3-4-6(7)8/h7H,3-6H2,1-2H3,(H,10,11);6H,3-5H2,1-2H3,(H,9,10);2H,1,3-5H2.
What are the key properties of 1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid?
1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid has a molecular weight of 409.57 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;2-methylhept-2-enoic acid;2-methyloct-2-enoic acid is sourced from PubChem (CID 67562502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).