(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one

C23H43NO2 — CID 19893544

IUPAC(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N1CCCC1CO
InChIInChI=1S/C23H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)24-20-17-18-22(24)21-25/h9-10,22,25H,2-8,11-21H2,1H3/b10-9+
InChIKeyWKOGOUSZSQAIHG-MDZDMXLPSA-N
MW365.60 g/mol
LogP6.01
Rot. Bonds16

About (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one

(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one (PubChem CID 19893544) has the molecular formula C23H43NO2 and a molecular weight of 365.60 g/mol. Its IUPAC name is (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
PubChem CID19893544
Molecular FormulaC23H43NO2
Molecular Weight365.60 g/mol
Exact Mass365.33
IUPAC Name(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N1CCCC1CO
InChIInChI=1S/C23H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)24-20-17-18-22(24)21-25/h9-10,22,25H,2-8,11-21H2,1H3/b10-9+
InChIKeyWKOGOUSZSQAIHG-MDZDMXLPSA-N
XLogP6.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.60
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one?
The IUPAC name of (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one (CID 19893544) is (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one.
What is the SMILES notation for (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one?
The canonical SMILES for (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one is CCCCCCCC/C=C/CCCCCCCC(=O)N1CCCC1CO.
What is the InChIKey of (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one?
The InChIKey is WKOGOUSZSQAIHG-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)24-20-17-18-22(24)21-25/h9-10,22,25H,2-8,11-21H2,1H3/b10-9+.
What are the key properties of (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one?
(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one has a molecular weight of 365.60 g/mol, XLogP of 6.01, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one is sourced from PubChem (CID 19893544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).