4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate

C54H89NO8 — CID 146359707

IUPAC4-[3-[[2-(methylamino)acetyl]oxymethyl]-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(COC(=O)CNC)cc(OCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c1
InChIInChI=1S/C54H89NO8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-52(56)61-42-36-34-40-59-50-44-49(48-63-54(58)47-55-3)45-51(46-50)60-41-35-37-43-62-53(57)39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44-46,55H,4-11,16-17,22-43,47-48H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyAPGDOWNBCVJETL-QYCRHRGJSA-N
MW880.30 g/mol
LogP13.98
Rot. Bonds44

About 4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate

4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 146359707) has the molecular formula C54H89NO8 and a molecular weight of 880.30 g/mol. Its IUPAC name is 4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID146359707
Molecular FormulaC54H89NO8
Molecular Weight880.30 g/mol
Exact Mass879.66
IUPAC Name4-[3-[[2-(methylamino)acetyl]oxymethyl]-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(COC(=O)CNC)cc(OCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c1
InChIInChI=1S/C54H89NO8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-52(56)61-42-36-34-40-59-50-44-49(48-63-54(58)47-55-3)45-51(46-50)60-41-35-37-43-62-53(57)39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44-46,55H,4-11,16-17,22-43,47-48H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyAPGDOWNBCVJETL-QYCRHRGJSA-N
XLogP13.98
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.30
LogP ≤ 513.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[3-[[2-(methylamino)acetyl]oxymethyl]-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

[3,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 2-(methylamino)acetate
CID 144696181
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
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate
CID 144696098
[3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate
CID 123733357
[(Z)-octadec-9-enyl] 2-(methylamino)acetate
CID 6436362
(3-tridecoxy-5-undecoxyphenyl)methyl 4-bromobutanoate
CID 166142956

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 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) is 4-[3-[[2-(methylamino)acetyl]oxymethyl]-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-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 4-[3-[[2-(methylamino)acetyl]oxymethyl]-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(COC(=O)CNC)cc(OCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c1.
What is the InChIKey of 4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is APGDOWNBCVJETL-QYCRHRGJSA-N. The full InChI is InChI=1S/C54H89NO8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-52(56)61-42-36-34-40-59-50-44-49(48-63-54(58)47-55-3)45-51(46-50)60-41-35-37-43-62-53(57)39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44-46,55H,4-11,16-17,22-43,47-48H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of 4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?
4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 880.30 g/mol, XLogP of 13.98, 44 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(methylamino)acetyl]oxymethyl]-5-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 146359707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).