nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate

C64H120N2O19 — CID 169059656

IUPACnonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCOCC(COCCOCCOCCOCCOC(=O)CN(CCOC(=O)CN(CCOC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCCCCCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C64H120N2O19/c1-10-12-14-16-18-25-32-40-80-57(67)34-28-22-20-24-30-38-77-54-56(79-39-31-27-21-23-29-35-58(68)81-41-33-26-19-17-15-13-11-2)55-78-49-48-75-45-44-74-46-47-76-50-51-83-60(70)53-66(62(72)85-64(6,7)8)37-43-82-59(69)52-65(36-42-73-9)61(71)84-63(3,4)5/h56H,10-55H2,1-9H3
InChIKeyBIEYYFOHCYOKPU-UHFFFAOYSA-N
MW1221.66 g/mol
LogP11.93
Rot. Bonds59

About nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate

nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate (PubChem CID 169059656) has the molecular formula C64H120N2O19 and a molecular weight of 1221.66 g/mol. Its IUPAC name is nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate.

Molecular Properties

Compound Namenonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate
PubChem CID169059656
Molecular FormulaC64H120N2O19
Molecular Weight1221.66 g/mol
Exact Mass1220.85
IUPAC Namenonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCOCC(COCCOCCOCCOCCOC(=O)CN(CCOC(=O)CN(CCOC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCCCCCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C64H120N2O19/c1-10-12-14-16-18-25-32-40-80-57(67)34-28-22-20-24-30-38-77-54-56(79-39-31-27-21-23-29-35-58(68)81-41-33-26-19-17-15-13-11-2)55-78-49-48-75-45-44-74-46-47-76-50-51-83-60(70)53-66(62(72)85-64(6,7)8)37-43-82-59(69)52-65(36-42-73-9)61(71)84-63(3,4)5/h56H,10-55H2,1-9H3
InChIKeyBIEYYFOHCYOKPU-UHFFFAOYSA-N
XLogP11.93
TPSA228.89 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds59
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.66
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate with MolForge

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Related Compounds

2-(2-methoxyethoxy)ethyl 3-[(2R)-2,3-didodecoxypropoxy]propanoate
CID 170658328
[(2R)-2,3-dihexadecoxypropyl] 3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 170658360
nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate
CID 169059593
2,3-didecoxypropyl decanoate
CID 87344729
hexadecyl 4-(2-methoxyethoxy)butanoate
CID 121469419
octyl 4-(2-methoxyethoxy)butanoate
CID 121469621
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate?
The IUPAC name of nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate (CID 169059656) is nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate.
What is the SMILES notation for nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate?
The canonical SMILES for nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate is CCCCCCCCCOC(=O)CCCCCCCOCC(COCCOCCOCCOCCOC(=O)CN(CCOC(=O)CN(CCOC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCCCCCCCC(=O)OCCCCCCCCC.
What is the InChIKey of nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate?
The InChIKey is BIEYYFOHCYOKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H120N2O19/c1-10-12-14-16-18-25-32-40-80-57(67)34-28-22-20-24-30-38-77-54-56(79-39-31-27-21-23-29-35-58(68)81-41-33-26-19-17-15-13-11-2)55-78-49-48-75-45-44-74-46-47-76-50-51-83-60(70)53-66(62(72)85-64(6,7)8)37-43-82-59(69)52-65(36-42-73-9)61(71)84-63(3,4)5/h56H,10-55H2,1-9H3.
What are the key properties of nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate?
nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate has a molecular weight of 1221.66 g/mol, XLogP of 11.93, 59 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-[2-[2-[2-[2-[2-[2-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-(8-nonoxy-8-oxooctoxy)propoxy]octanoate is sourced from PubChem (CID 169059656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).