4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate

C54H108N2O6 — CID 168892013

IUPAC4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate
SMILESCCCCCC(CCCCC)CCCCCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCOCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C54H108N2O6/c1-8-12-25-34-50(35-26-13-9-2)38-29-21-18-16-17-19-23-31-42-56(44-47-60-49-48-59-46-41-55-53(58)62-54(5,6)7)43-32-24-20-22-30-40-52(57)61-45-33-39-51(36-27-14-10-3)37-28-15-11-4/h50-51H,8-49H2,1-7H3,(H,55,58)
InChIKeyQZKVSBZYLYDZHV-UHFFFAOYSA-N
MW881.47 g/mol
LogP15.57
Rot. Bonds48

About 4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate

4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate (PubChem CID 168892013) has the molecular formula C54H108N2O6 and a molecular weight of 881.47 g/mol. Its IUPAC name is 4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate.

Molecular Properties

Compound Name4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate
PubChem CID168892013
Molecular FormulaC54H108N2O6
Molecular Weight881.47 g/mol
Exact Mass880.82
IUPAC Name4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate
SMILESCCCCCC(CCCCC)CCCCCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCOCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C54H108N2O6/c1-8-12-25-34-50(35-26-13-9-2)38-29-21-18-16-17-19-23-31-42-56(44-47-60-49-48-59-46-41-55-53(58)62-54(5,6)7)43-32-24-20-22-30-40-52(57)61-45-33-39-51(36-27-14-10-3)37-28-15-11-4/h50-51H,8-49H2,1-7H3,(H,55,58)
InChIKeyQZKVSBZYLYDZHV-UHFFFAOYSA-N
XLogP15.57
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.47
LogP ≤ 515.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 168891963
4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate
CID 168892108
[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 175636573
[7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate
CID 171814728
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid
CID 174286558
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate
CID 171795837
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate
CID 171548778
bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate
CID 161055065
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782

Frequently Asked Questions

What is the IUPAC name of 4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate?
The IUPAC name of 4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate (CID 168892013) is 4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate.
What is the SMILES notation for 4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate?
The canonical SMILES for 4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate is CCCCCC(CCCCC)CCCCCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCOCCOCCNC(=O)OC(C)(C)C.
What is the InChIKey of 4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate?
The InChIKey is QZKVSBZYLYDZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108N2O6/c1-8-12-25-34-50(35-26-13-9-2)38-29-21-18-16-17-19-23-31-42-56(44-47-60-49-48-59-46-41-55-53(58)62-54(5,6)7)43-32-24-20-22-30-40-52(57)61-45-33-39-51(36-27-14-10-3)37-28-15-11-4/h50-51H,8-49H2,1-7H3,(H,55,58).
What are the key properties of 4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate?
4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate has a molecular weight of 881.47 g/mol, XLogP of 15.57, 48 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate is sourced from PubChem (CID 168892013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).