1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one

C23H41NO2 — CID 54456346

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one
SMILESCCCCCC=CCC=CCCCCCCCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C23H41NO2/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/h6-7,9-10,22,25H,2-5,8,11-21H2,1H3/t22-/m0/s1
InChIKeyWYLAPGAEAUSCGB-QFIPXVFZSA-N
MW363.59 g/mol
LogP5.78
Rot. Bonds15

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one (PubChem CID 54456346) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one
PubChem CID54456346
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one
SMILESCCCCCC=CCC=CCCCCCCCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C23H41NO2/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/h6-7,9-10,22,25H,2-5,8,11-21H2,1H3/t22-/m0/s1
InChIKeyWYLAPGAEAUSCGB-QFIPXVFZSA-N
XLogP5.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 55.78
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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Related Compounds

Oleic acid diethanolamide
CID 5371728
(9Z,12Z)-N,N-Bis(2-hydroxyethyl)octadeca-9,12-dien-1-amide
CID 9976267
Scalusamide A
CID 11437493
Oleoyl proline
CID 52922068
N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide
CID 42017
N-(2-Hydroxyethyl)-N-methyloleamide
CID 71719909
Scalusamide B
CID 11219762
Pyrrolidine Ricinoleamide
CID 46934878
(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
CID 26204016
(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione
CID 162895125
N,N-Bis(2-hydroxyethyl)octadec-9-enamide
CID 7164
(E)-1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
CID 45359310

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one (CID 54456346) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one is CCCCCC=CCC=CCCCCCCCC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one?
The InChIKey is WYLAPGAEAUSCGB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H41NO2/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/h6-7,9-10,22,25H,2-5,8,11-21H2,1H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one has a molecular weight of 363.59 g/mol, XLogP of 5.78, 15 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]octadeca-9,12-dien-1-one is sourced from PubChem (CID 54456346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).