[3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate

C48H77NO6 — CID 123733357

IUPAC[3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)Oc1cc(COC(=O)CCN(C)C)cc(OC(=O)CCCCCCCC=CCC=CCCCCC)c1
InChIInChI=1S/C48H77NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(51)54-44-39-43(42-53-46(50)37-38-49(3)4)40-45(41-44)55-48(52)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-41H,5-12,17-18,23-38,42H2,1-4H3
InChIKeyOLTFDFPQQONFKJ-UHFFFAOYSA-N
MW764.14 g/mol
LogP13.12
Rot. Bonds35

About [3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate

[3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate (PubChem CID 123733357) has the molecular formula C48H77NO6 and a molecular weight of 764.14 g/mol. Its IUPAC name is [3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate
PubChem CID123733357
Molecular FormulaC48H77NO6
Molecular Weight764.14 g/mol
Exact Mass763.58
IUPAC Name[3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)Oc1cc(COC(=O)CCN(C)C)cc(OC(=O)CCCCCCCC=CCC=CCCCCC)c1
InChIInChI=1S/C48H77NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(51)54-44-39-43(42-53-46(50)37-38-49(3)4)40-45(41-44)55-48(52)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-41H,5-12,17-18,23-38,42H2,1-4H3
InChIKeyOLTFDFPQQONFKJ-UHFFFAOYSA-N
XLogP13.12
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.14
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(9Z,12Z)-21-[3-[(9Z,12Z)-20-carboxyicosa-9,12-dienoxy]-5-[3-(dimethylamino)propanoyloxymethyl]phenoxy]henicosa-9,12-dienoic acid
CID 154406272
[4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate
CID 123371606
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
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
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
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 130446759
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917988
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate
CID 139438405
[4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate
CID 118916429

Frequently Asked Questions

What is the IUPAC name of [3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate?
The IUPAC name of [3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate (CID 123733357) is [3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate.
What is the SMILES notation for [3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate?
The canonical SMILES for [3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)Oc1cc(COC(=O)CCN(C)C)cc(OC(=O)CCCCCCCC=CCC=CCCCCC)c1.
What is the InChIKey of [3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate?
The InChIKey is OLTFDFPQQONFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(51)54-44-39-43(42-53-46(50)37-38-49(3)4)40-45(41-44)55-48(52)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-41H,5-12,17-18,23-38,42H2,1-4H3.
What are the key properties of [3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate?
[3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate has a molecular weight of 764.14 g/mol, XLogP of 13.12, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate is sourced from PubChem (CID 123733357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).