(E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol

C22H43NO2 — CID 58730213

IUPAC(E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/C(O)CC(O)C1CCCN1
InChIInChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(24)19-22(25)21-17-15-18-23-21/h14,16,20-25H,2-13,15,17-19H2,1H3/b16-14+
InChIKeyLLKFRAWMMNJSHO-JQIJEIRASA-N
MW353.59 g/mol
LogP5.11
Rot. Bonds16

About (E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol

(E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol (PubChem CID 58730213) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is (E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol
PubChem CID58730213
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Name(E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/C(O)CC(O)C1CCCN1
InChIInChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(24)19-22(25)21-17-15-18-23-21/h14,16,20-25H,2-13,15,17-19H2,1H3/b16-14+
InChIKeyLLKFRAWMMNJSHO-JQIJEIRASA-N
XLogP5.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-yloctadec-4-ene-1,3-diol?
The IUPAC name of (E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol (CID 58730213) is (E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol.
What is the SMILES notation for (E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol?
The canonical SMILES for (E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/C(O)CC(O)C1CCCN1.
What is the InChIKey of (E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol?
The InChIKey is LLKFRAWMMNJSHO-JQIJEIRASA-N. The full InChI is InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(24)19-22(25)21-17-15-18-23-21/h14,16,20-25H,2-13,15,17-19H2,1H3/b16-14+.
What are the key properties of (E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol?
(E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol has a molecular weight of 353.59 g/mol, XLogP of 5.11, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyrrolidin-2-yloctadec-4-ene-1,3-diol is sourced from PubChem (CID 58730213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).