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

C23H43NO2 — CID 54435682

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CCC[C@H]1CO
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/t22-/m0/s1
InChIKeyWKOGOUSZSQAIHG-QFIPXVFZSA-N
MW365.60 g/mol
LogP6.01
Rot. Bonds16

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

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one (PubChem CID 54435682) has the molecular formula C23H43NO2 and a molecular weight of 365.60 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
PubChem CID54435682
Molecular FormulaC23H43NO2
Molecular Weight365.60 g/mol
Exact Mass365.33
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CCC[C@H]1CO
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/t22-/m0/s1
InChIKeyWKOGOUSZSQAIHG-QFIPXVFZSA-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 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one (CID 54435682) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one is CCCCCCCCC=CCCCCCCCC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one?
The InChIKey is WKOGOUSZSQAIHG-QFIPXVFZSA-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/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one?
1-[(2S)-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 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one is sourced from PubChem (CID 54435682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).