[4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate

C56H93NO5 — CID 54558238

IUPAC[4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate
SMILESCCCCCCCCC=CCCCCCCC=CCCCC(=O)Oc1ccc(C(=O)CNC(C)(C)C)cc1OC(=O)CCCC=CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C56H93NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-54(59)61-52-47-46-50(51(58)49-57-56(3,4)5)48-53(52)62-55(60)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,36-39,46-48,57H,6-19,24-35,40-45,49H2,1-5H3
InChIKeyZORVDIFNXTZYGM-UHFFFAOYSA-N
MW860.36 g/mol
LogP16.82
Rot. Bonds41

About [4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate

[4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate (PubChem CID 54558238) has the molecular formula C56H93NO5 and a molecular weight of 860.36 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate
PubChem CID54558238
Molecular FormulaC56H93NO5
Molecular Weight860.36 g/mol
Exact Mass859.71
IUPAC Name[4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate
SMILESCCCCCCCCC=CCCCCCCC=CCCCC(=O)Oc1ccc(C(=O)CNC(C)(C)C)cc1OC(=O)CCCC=CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C56H93NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-54(59)61-52-47-46-50(51(58)49-57-56(3,4)5)48-53(52)62-55(60)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,36-39,46-48,57H,6-19,24-35,40-45,49H2,1-5H3
InChIKeyZORVDIFNXTZYGM-UHFFFAOYSA-N
XLogP16.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.36
LogP ≤ 516.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
methyl dodec-5-enoate
CID 86010951
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(2-formyl-4-octanoylphenyl) heptanoate
CID 87349678
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
methyl (Z)-undec-5-enoate
CID 11469683
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one
CID 68578323
(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
CID 67822934
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate?
The IUPAC name of [4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate (CID 54558238) is [4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate.
What is the SMILES notation for [4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate?
The canonical SMILES for [4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate is CCCCCCCCC=CCCCCCCC=CCCCC(=O)Oc1ccc(C(=O)CNC(C)(C)C)cc1OC(=O)CCCC=CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate?
The InChIKey is ZORVDIFNXTZYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H93NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-54(59)61-52-47-46-50(51(58)49-57-56(3,4)5)48-53(52)62-55(60)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,36-39,46-48,57H,6-19,24-35,40-45,49H2,1-5H3.
What are the key properties of [4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate?
[4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate has a molecular weight of 860.36 g/mol, XLogP of 16.82, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate is sourced from PubChem (CID 54558238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).