1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane

C47H83NO8 — CID 144696114

IUPAC1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane
SMILESCCCCCCCC.CCCCCCCCOC(=O)CCCCCCCC(=O)OCc1cc(CNC)cc(COC(=O)CCCCCCCCC(=O)OCC)c1
InChIInChI=1S/C39H65NO8.C8H18/c1-4-6-7-8-16-21-26-46-37(42)23-18-14-11-15-20-25-39(44)48-32-35-28-33(30-40-3)27-34(29-35)31-47-38(43)24-19-13-10-9-12-17-22-36(41)45-5-2;1-3-5-7-8-6-4-2/h27-29,40H,4-26,30-32H2,1-3H3;3-8H2,1-2H3
InChIKeyDKVMVUNAQQRECU-UHFFFAOYSA-N
MW790.18 g/mol
LogP12.18
Rot. Bonds36

About 1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane

1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane (PubChem CID 144696114) has the molecular formula C47H83NO8 and a molecular weight of 790.18 g/mol. Its IUPAC name is 1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane.

Molecular Properties

Compound Name1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane
PubChem CID144696114
Molecular FormulaC47H83NO8
Molecular Weight790.18 g/mol
Exact Mass789.61
IUPAC Name1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane
SMILESCCCCCCCC.CCCCCCCCOC(=O)CCCCCCCC(=O)OCc1cc(CNC)cc(COC(=O)CCCCCCCCC(=O)OCC)c1
InChIInChI=1S/C39H65NO8.C8H18/c1-4-6-7-8-16-21-26-46-37(42)23-18-14-11-15-20-25-39(44)48-32-35-28-33(30-40-3)27-34(29-35)31-47-38(43)24-19-13-10-9-12-17-22-36(41)45-5-2;1-3-5-7-8-6-4-2/h27-29,40H,4-26,30-32H2,1-3H3;3-8H2,1-2H3
InChIKeyDKVMVUNAQQRECU-UHFFFAOYSA-N
XLogP12.18
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.18
LogP ≤ 512.18
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'}

Analyze 1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane with MolForge

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Related Compounds

6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate
CID 144696098
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719068
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
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
1-O-decyl 7-O-dodecyl heptanedioate
CID 91718463
nonacosyl tetradecanoate
CID 71598327
8-dodecanoyloxyoctyl dodecanoate
CID 141363934
undecyl tetracosanoate
CID 170848168
heptacosyl dotriacontanoate
CID 168953331
10-O-octyl 1-O-pentyl decanedioate
CID 91729267

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane?
The IUPAC name of 1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane (CID 144696114) is 1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane.
What is the SMILES notation for 1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane?
The canonical SMILES for 1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane is CCCCCCCC.CCCCCCCCOC(=O)CCCCCCCC(=O)OCc1cc(CNC)cc(COC(=O)CCCCCCCCC(=O)OCC)c1.
What is the InChIKey of 1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane?
The InChIKey is DKVMVUNAQQRECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65NO8.C8H18/c1-4-6-7-8-16-21-26-46-37(42)23-18-14-11-15-20-25-39(44)48-32-35-28-33(30-40-3)27-34(29-35)31-47-38(43)24-19-13-10-9-12-17-22-36(41)45-5-2;1-3-5-7-8-6-4-2/h27-29,40H,4-26,30-32H2,1-3H3;3-8H2,1-2H3.
What are the key properties of 1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane?
1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane has a molecular weight of 790.18 g/mol, XLogP of 12.18, 36 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane is sourced from PubChem (CID 144696114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).