3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C49H96N2O5 — CID 167180905

IUPAC3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(C)=O
InChIInChI=1S/C49H96N2O5/c1-6-10-14-16-20-26-35-47(36-27-21-17-15-11-7-2)56-49(54)38-29-23-19-25-31-42-51(43-32-40-50-45(5)52)41-30-24-18-22-28-37-48(53)55-44-39-46(33-12-8-3)34-13-9-4/h46-47H,6-44H2,1-5H3,(H,50,52)
InChIKeyZUDRYIVULXIFEL-UHFFFAOYSA-N
MW793.32 g/mol
LogP13.84
Rot. Bonds44

About 3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 167180905) has the molecular formula C49H96N2O5 and a molecular weight of 793.32 g/mol. Its IUPAC name is 3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Name3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID167180905
Molecular FormulaC49H96N2O5
Molecular Weight793.32 g/mol
Exact Mass792.73
IUPAC Name3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(C)=O
InChIInChI=1S/C49H96N2O5/c1-6-10-14-16-20-26-35-47(36-27-21-17-15-11-7-2)56-49(54)38-29-23-19-25-31-42-51(43-32-40-50-45(5)52)41-30-24-18-22-28-37-48(53)55-44-39-46(33-12-8-3)34-13-9-4/h46-47H,6-44H2,1-5H3,(H,50,52)
InChIKeyZUDRYIVULXIFEL-UHFFFAOYSA-N
XLogP13.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.32
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butylheptyl 8-[[8-(3-butylheptoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate;3-butylheptyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-tridecan-7-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate
CID 158834945
3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180850
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116
nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643
7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
CID 139581689
heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one
CID 177194016
formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate
CID 170756926
3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid
CID 175996987
3-butylheptyl 8-[3-[(5-amino-1,2,4-oxadiazol-3-yl)amino]propyl-(8-oxo-8-pentadecan-8-yloxyoctyl)amino]octanoate
CID 167180906
3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 167181016
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of 3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 167180905) is 3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for 3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for 3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(C)=O.
What is the InChIKey of 3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is ZUDRYIVULXIFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N2O5/c1-6-10-14-16-20-26-35-47(36-27-21-17-15-11-7-2)56-49(54)38-29-23-19-25-31-42-51(43-32-40-50-45(5)52)41-30-24-18-22-28-37-48(53)55-44-39-46(33-12-8-3)34-13-9-4/h46-47H,6-44H2,1-5H3,(H,50,52).
What are the key properties of 3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 793.32 g/mol, XLogP of 13.84, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 167180905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).