3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate

C54H104N2O5 — CID 170754917

IUPAC3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate
SMILESC=C(CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(=O)C1(C)CCOC1)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C54H104N2O5/c1-7-11-15-17-22-28-37-51(38-29-23-18-16-12-8-2)61-49(5)34-27-21-19-25-31-43-56(45-33-42-55-53(58)54(6)41-47-59-48-54)44-32-26-20-24-30-39-52(57)60-46-40-50(35-13-9-3)36-14-10-4/h50-51H,5,7-48H2,1-4,6H3,(H,55,58)
InChIKeyKZHORJGMCMEBTM-UHFFFAOYSA-N
MW861.43 g/mol
LogP15.23
Rot. Bonds46

About 3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate

3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate (PubChem CID 170754917) has the molecular formula C54H104N2O5 and a molecular weight of 861.43 g/mol. Its IUPAC name is 3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate.

Molecular Properties

Compound Name3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate
PubChem CID170754917
Molecular FormulaC54H104N2O5
Molecular Weight861.43 g/mol
Exact Mass860.79
IUPAC Name3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate
SMILESC=C(CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(=O)C1(C)CCOC1)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C54H104N2O5/c1-7-11-15-17-22-28-37-51(38-29-23-18-16-12-8-2)61-49(5)34-27-21-19-25-31-43-56(45-33-42-55-53(58)54(6)41-47-59-48-54)44-32-26-20-24-30-39-52(57)60-46-40-50(35-13-9-3)36-14-10-4/h50-51H,5,7-48H2,1-4,6H3,(H,55,58)
InChIKeyKZHORJGMCMEBTM-UHFFFAOYSA-N
XLogP15.23
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.43
LogP ≤ 515.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butylheptyl 8-[3-[(1-methylcyclopropanecarbonyl)amino]propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 167181016
3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180905
octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
CID 168924561
nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
CID 166923338
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
heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one
CID 177194016
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
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
3-butylheptyl 8-[3-(ethylsulfonylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]octanoate
CID 167181023
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate?
The IUPAC name of 3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate (CID 170754917) is 3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate.
What is the SMILES notation for 3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate?
The canonical SMILES for 3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate is C=C(CCCCCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCNC(=O)C1(C)CCOC1)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate?
The InChIKey is KZHORJGMCMEBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104N2O5/c1-7-11-15-17-22-28-37-51(38-29-23-18-16-12-8-2)61-49(5)34-27-21-19-25-31-43-56(45-33-42-55-53(58)54(6)41-47-59-48-54)44-32-26-20-24-30-39-52(57)60-46-40-50(35-13-9-3)36-14-10-4/h50-51H,5,7-48H2,1-4,6H3,(H,55,58).
What are the key properties of 3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate?
3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate has a molecular weight of 861.43 g/mol, XLogP of 15.23, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate is sourced from PubChem (CID 170754917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).