4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate

C56H95NO6 — CID 123662958

IUPAC4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCCCOc1cc(CN(CC)CC)cc(OCCCCOC(=O)CCCCCCCC=CCC=CCCCCC)c1C
InChIInChI=1S/C56H95NO6/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-55(58)62-46-40-38-44-60-53-48-52(50-57(8-3)9-4)49-54(51(53)5)61-45-39-41-47-63-56(59)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h16-19,22-25,48-49H,6-15,20-21,26-47,50H2,1-5H3
InChIKeySNFYJWVMNGZYSR-UHFFFAOYSA-N
MW878.38 g/mol
LogP15.87
Rot. Bonds44

About 4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate

4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate (PubChem CID 123662958) has the molecular formula C56H95NO6 and a molecular weight of 878.38 g/mol. Its IUPAC name is 4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate.

Molecular Properties

Compound Name4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate
PubChem CID123662958
Molecular FormulaC56H95NO6
Molecular Weight878.38 g/mol
Exact Mass877.72
IUPAC Name4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCCCOc1cc(CN(CC)CC)cc(OCCCCOC(=O)CCCCCCCC=CCC=CCCCCC)c1C
InChIInChI=1S/C56H95NO6/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-55(58)62-46-40-38-44-60-53-48-52(50-57(8-3)9-4)49-54(51(53)5)61-45-39-41-47-63-56(59)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h16-19,22-25,48-49H,6-15,20-21,26-47,50H2,1-5H3
InChIKeySNFYJWVMNGZYSR-UHFFFAOYSA-N
XLogP15.87
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.38
LogP ≤ 515.87
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'}

Analyze 4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate with MolForge

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Related Compounds

4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
CID 86295644
4-[5-[(dimethylamino)methyl]-2-methyl-3-octadeca-9,12-dienoxyphenoxy]butyl 5-hexanoyloxy-4-(hexanoyloxymethyl)pentanoate
CID 123811813
[4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate
CID 123371606
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
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
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339

Frequently Asked Questions

What is the IUPAC name of 4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate?
The IUPAC name of 4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate (CID 123662958) is 4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate.
What is the SMILES notation for 4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate?
The canonical SMILES for 4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCCCCOc1cc(CN(CC)CC)cc(OCCCCOC(=O)CCCCCCCC=CCC=CCCCCC)c1C.
What is the InChIKey of 4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate?
The InChIKey is SNFYJWVMNGZYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H95NO6/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-55(58)62-46-40-38-44-60-53-48-52(50-57(8-3)9-4)49-54(51(53)5)61-45-39-41-47-63-56(59)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h16-19,22-25,48-49H,6-15,20-21,26-47,50H2,1-5H3.
What are the key properties of 4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate?
4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate has a molecular weight of 878.38 g/mol, XLogP of 15.87, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(diethylaminomethyl)-2-methyl-3-(4-octadeca-9,12-dienoyloxybutoxy)phenoxy]butyl octadeca-9,12-dienoate is sourced from PubChem (CID 123662958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).