(Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one

C23H43NO2 — CID 139818271

IUPAC(Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CC[C@H](CO)C1
InChIInChI=1S/C23H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)24-19-18-22(20-24)21-25/h9-10,22,25H,2-8,11-21H2,1H3/b10-9-/t22-/m0/s1
InChIKeyQMZRPCIINNSWDU-DYYZXQNHSA-N
MW365.60 g/mol
LogP5.86
Rot. Bonds16

About (Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one

(Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one (PubChem CID 139818271) has the molecular formula C23H43NO2 and a molecular weight of 365.60 g/mol. Its IUPAC name is (Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
PubChem CID139818271
Molecular FormulaC23H43NO2
Molecular Weight365.60 g/mol
Exact Mass365.33
IUPAC Name(Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CC[C@H](CO)C1
InChIInChI=1S/C23H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)24-19-18-22(20-24)21-25/h9-10,22,25H,2-8,11-21H2,1H3/b10-9-/t22-/m0/s1
InChIKeyQMZRPCIINNSWDU-DYYZXQNHSA-N
XLogP5.86
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 ≤ 55.86
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

Pyrrolidine Ricinoleamide
CID 46934878
(E,2R)-1-[(2R)-2-hydroxypyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
CID 163047479
(9E,12E)-N,N-bis(1-hydroxyethyl)octadeca-9,12-dienamide
CID 23496740
1-Octadec-9-enoyl-5-oxopyrrolidine-3-carboxylic acid
CID 67005104
1-(3-Hydroxypropyl)-3-tetradec-1-enylpyrrolidine-2,5-dione
CID 67894712
3-Dodec-1-enyl-1-(4-hydroxybutyl)pyrrolidine-2,5-dione
CID 67894776
N,N-bis(3-hydroxypropyl)docos-13-enamide
CID 85571852
(Z)-N,N-bis(3-hydroxypropyl)docos-13-enamide
CID 87200051
1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one
CID 89105313
(Z)-N,N-bis(3-hydroxypropyl)octadec-9-enamide
CID 100961498
(Z)-N,N-bis(3-hydroxypropyl)hexadec-9-enamide
CID 117814788
(9Z,12Z,15Z)-N,N-bis(3-hydroxypropyl)octadeca-9,12,15-trienamide
CID 117844693

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one?
The IUPAC name of (Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one (CID 139818271) is (Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one?
The canonical SMILES for (Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)N1CC[C@H](CO)C1.
What is the InChIKey of (Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one?
The InChIKey is QMZRPCIINNSWDU-DYYZXQNHSA-N. The full InChI is InChI=1S/C23H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)24-19-18-22(20-24)21-25/h9-10,22,25H,2-8,11-21H2,1H3/b10-9-/t22-/m0/s1.
What are the key properties of (Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one?
(Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one has a molecular weight of 365.60 g/mol, XLogP of 5.86, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one is sourced from PubChem (CID 139818271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).