4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate

C54H89NO7 — CID 86295224

IUPAC4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCOc1cc(CN2CC(O)C2)cc(OCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c1
InChIInChI=1S/C54H89NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-53(57)61-41-35-33-39-59-51-43-49(46-55-47-50(56)48-55)44-52(45-51)60-40-34-36-42-62-54(58)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43-45,50,56H,3-10,15-16,21-42,46-48H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyVPMPUHRYFDOFHQ-MAZCIEHSSA-N
MW864.31 g/mol
LogP13.89
Rot. Bonds42

About 4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate

4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 86295224) has the molecular formula C54H89NO7 and a molecular weight of 864.31 g/mol. Its IUPAC name is 4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID86295224
Molecular FormulaC54H89NO7
Molecular Weight864.31 g/mol
Exact Mass863.66
IUPAC Name4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCOc1cc(CN2CC(O)C2)cc(OCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c1
InChIInChI=1S/C54H89NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-53(57)61-41-35-33-39-59-51-43-49(46-55-47-50(56)48-55)44-52(45-51)60-40-34-36-42-62-54(58)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43-45,50,56H,3-10,15-16,21-42,46-48H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyVPMPUHRYFDOFHQ-MAZCIEHSSA-N
XLogP13.89
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.31
LogP ≤ 513.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

10-[3-[(dimethylamino)methyl]-5-(10-hexanoyloxydecoxy)phenoxy]decyl hexanoate;8-[3-[(dimethylamino)methyl]-5-(8-hexanoyloxyoctoxy)phenoxy]octyl hexanoate;2-[3-[(dimethylamino)methyl]-5-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate;10-[3-[(dimethylamino)methyl]-5-(10-octanoyloxydecoxy)phenoxy]decyl octanoate;8-[3-[(dimethylamino)methyl]-5-(8-octanoyloxyoctoxy)phenoxy]octyl octanoate
CID 159359383
2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate
CID 139438405
4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
CID 146359707
tricosyl octadeca-9,12-dienoate
CID 162927514
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate (CID 86295224) is 4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCOc1cc(CN2CC(O)C2)cc(OCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c1.
What is the InChIKey of 4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is VPMPUHRYFDOFHQ-MAZCIEHSSA-N. The full InChI is InChI=1S/C54H89NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-53(57)61-41-35-33-39-59-51-43-49(46-55-47-50(56)48-55)44-52(45-51)60-40-34-36-42-62-54(58)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43-45,50,56H,3-10,15-16,21-42,46-48H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?
4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 864.31 g/mol, XLogP of 13.89, 42 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 86295224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).