(E)-1-pyrrolidin-1-yloctadec-11-en-1-one

C22H41NO — CID 5370397

IUPAC(E)-1-pyrrolidin-1-yloctadec-11-en-1-one
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H41NO/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/h7-8H,2-6,9-21H2,1H3/b8-7+
InChIKeyNIIVXSMTMHKVNB-BQYQJAHWSA-N
MW335.58 g/mol
LogP6.65
Rot. Bonds15

About (E)-1-pyrrolidin-1-yloctadec-11-en-1-one

(E)-1-pyrrolidin-1-yloctadec-11-en-1-one (PubChem CID 5370397) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is (E)-1-pyrrolidin-1-yloctadec-11-en-1-one.

Molecular Properties

Compound Name(E)-1-pyrrolidin-1-yloctadec-11-en-1-one
PubChem CID5370397
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name(E)-1-pyrrolidin-1-yloctadec-11-en-1-one
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H41NO/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/h7-8H,2-6,9-21H2,1H3/b8-7+
InChIKeyNIIVXSMTMHKVNB-BQYQJAHWSA-N
XLogP6.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-pyrrolidin-1-yloctadec-11-en-1-one?
The IUPAC name of (E)-1-pyrrolidin-1-yloctadec-11-en-1-one (CID 5370397) is (E)-1-pyrrolidin-1-yloctadec-11-en-1-one.
What is the SMILES notation for (E)-1-pyrrolidin-1-yloctadec-11-en-1-one?
The canonical SMILES for (E)-1-pyrrolidin-1-yloctadec-11-en-1-one is CCCCCC/C=C/CCCCCCCCCC(=O)N1CCCC1.
What is the InChIKey of (E)-1-pyrrolidin-1-yloctadec-11-en-1-one?
The InChIKey is NIIVXSMTMHKVNB-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H41NO/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/h7-8H,2-6,9-21H2,1H3/b8-7+.
What are the key properties of (E)-1-pyrrolidin-1-yloctadec-11-en-1-one?
(E)-1-pyrrolidin-1-yloctadec-11-en-1-one has a molecular weight of 335.58 g/mol, XLogP of 6.65, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyrrolidin-1-yloctadec-11-en-1-one is sourced from PubChem (CID 5370397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).