(2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one

C24H43NO — CID 10872138

IUPAC(2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one
SMILESCCCCCCCCCCCCCCC/C=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h16-18,21H,2-15,19-20,22-23H2,1H3/b17-16+,21-18+
InChIKeyRIDFJCCEYZWOSP-RAISGICESA-N
MW361.61 g/mol
LogP7.20
Rot. Bonds16

About (2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one

(2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one (PubChem CID 10872138) has the molecular formula C24H43NO and a molecular weight of 361.61 g/mol. Its IUPAC name is (2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one
PubChem CID10872138
Molecular FormulaC24H43NO
Molecular Weight361.61 g/mol
Exact Mass361.33
IUPAC Name(2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one
SMILESCCCCCCCCCCCCCCC/C=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h16-18,21H,2-15,19-20,22-23H2,1H3/b17-16+,21-18+
InChIKeyRIDFJCCEYZWOSP-RAISGICESA-N
XLogP7.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one (CID 10872138) is (2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one is CCCCCCCCCCCCCCC/C=C/C=C/C(=O)N1CCCC1.
What is the InChIKey of (2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one?
The InChIKey is RIDFJCCEYZWOSP-RAISGICESA-N. The full InChI is InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h16-18,21H,2-15,19-20,22-23H2,1H3/b17-16+,21-18+.
What are the key properties of (2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one?
(2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one has a molecular weight of 361.61 g/mol, XLogP of 7.20, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-pyrrolidin-1-ylicosa-2,4-dien-1-one is sourced from PubChem (CID 10872138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).