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

C22H39NO — CID 10914594

IUPAC(2E,4E)-1-pyrrolidin-1-yloctadeca-2,4-dien-1-one
SMILESCCCCCCCCCCCCC/C=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-23/h14-16,19H,2-13,17-18,20-21H2,1H3/b15-14+,19-16+
InChIKeyAVSSMWIINDFJMN-VNXILKCPSA-N
MW333.56 g/mol
LogP6.42
Rot. Bonds14

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

(2E,4E)-1-pyrrolidin-1-yloctadeca-2,4-dien-1-one (PubChem CID 10914594) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is (2E,4E)-1-pyrrolidin-1-yloctadeca-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-pyrrolidin-1-yloctadeca-2,4-dien-1-one
PubChem CID10914594
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name(2E,4E)-1-pyrrolidin-1-yloctadeca-2,4-dien-1-one
SMILESCCCCCCCCCCCCC/C=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-23/h14-16,19H,2-13,17-18,20-21H2,1H3/b15-14+,19-16+
InChIKeyAVSSMWIINDFJMN-VNXILKCPSA-N
XLogP6.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.42
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-yloctadeca-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-pyrrolidin-1-yloctadeca-2,4-dien-1-one (CID 10914594) is (2E,4E)-1-pyrrolidin-1-yloctadeca-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-pyrrolidin-1-yloctadeca-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-pyrrolidin-1-yloctadeca-2,4-dien-1-one is CCCCCCCCCCCCC/C=C/C=C/C(=O)N1CCCC1.
What is the InChIKey of (2E,4E)-1-pyrrolidin-1-yloctadeca-2,4-dien-1-one?
The InChIKey is AVSSMWIINDFJMN-VNXILKCPSA-N. The full InChI is InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-23/h14-16,19H,2-13,17-18,20-21H2,1H3/b15-14+,19-16+.
What are the key properties of (2E,4E)-1-pyrrolidin-1-yloctadeca-2,4-dien-1-one?
(2E,4E)-1-pyrrolidin-1-yloctadeca-2,4-dien-1-one has a molecular weight of 333.56 g/mol, XLogP of 6.42, 14 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-yloctadeca-2,4-dien-1-one is sourced from PubChem (CID 10914594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).