3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid

C24H43NO4 — CID 146620096

IUPAC3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC1(CO)CN(C(=O)O)C1
InChIInChI=1S/C24H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-22-24(21-26)19-25(20-24)23(27)28/h6-7,9-10,26H,2-5,8,11-22H2,1H3,(H,27,28)/b7-6-,10-9-
InChIKeyKKUMUDINBWAOEG-HZJYTTRNSA-N
MW409.61 g/mol
LogP5.79
Rot. Bonds18

About 3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid

3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid (PubChem CID 146620096) has the molecular formula C24H43NO4 and a molecular weight of 409.61 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid
PubChem CID146620096
Molecular FormulaC24H43NO4
Molecular Weight409.61 g/mol
Exact Mass409.32
IUPAC Name3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC1(CO)CN(C(=O)O)C1
InChIInChI=1S/C24H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-22-24(21-26)19-25(20-24)23(27)28/h6-7,9-10,26H,2-5,8,11-22H2,1H3,(H,27,28)/b7-6-,10-9-
InChIKeyKKUMUDINBWAOEG-HZJYTTRNSA-N
XLogP5.79
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid with MolForge

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Related Compounds

4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
CID 138620632
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
acetic acid;2-[2-[2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 71341370
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate
CID 129282162
[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate
CID 164507495
18-hydroperoxyoctadeca-6,9-diene
CID 54146645
1-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]azetidine
CID 89486210
[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
CID 124937607
2-dodec-8-enoxyacetic acid
CID 175547698

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid (CID 146620096) is 3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid is CCCCC/C=C\C/C=C\CCCCCCCCOCC1(CO)CN(C(=O)O)C1.
What is the InChIKey of 3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid?
The InChIKey is KKUMUDINBWAOEG-HZJYTTRNSA-N. The full InChI is InChI=1S/C24H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-22-24(21-26)19-25(20-24)23(27)28/h6-7,9-10,26H,2-5,8,11-22H2,1H3,(H,27,28)/b7-6-,10-9-.
What are the key properties of 3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid?
3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid has a molecular weight of 409.61 g/mol, XLogP of 5.79, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 146620096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).