nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

C45H85NO5 — CID 155239407

IUPACnonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCC1CC1CCC)CCC1CC1CCCC
InChIInChI=1S/C45H85NO5/c1-4-7-9-10-11-18-23-36-50-44(48)26-19-14-12-16-21-32-46(34-35-47)33-22-17-13-15-20-27-45(49)51-43(30-28-41-37-39(41)24-6-3)31-29-42-38-40(42)25-8-5-2/h39-43,47H,4-38H2,1-3H3
InChIKeyAKISQLSZMSPRBV-UHFFFAOYSA-N
MW720.18 g/mol
LogP11.99
Rot. Bonds38

About nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 155239407) has the molecular formula C45H85NO5 and a molecular weight of 720.18 g/mol. Its IUPAC name is nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID155239407
Molecular FormulaC45H85NO5
Molecular Weight720.18 g/mol
Exact Mass719.64
IUPAC Namenonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCC1CC1CCC)CCC1CC1CCCC
InChIInChI=1S/C45H85NO5/c1-4-7-9-10-11-18-23-36-50-44(48)26-19-14-12-16-21-32-46(34-35-47)33-22-17-13-15-20-27-45(49)51-43(30-28-41-37-39(41)24-6-3)31-29-42-38-40(42)25-8-5-2/h39-43,47H,4-38H2,1-3H3
InChIKeyAKISQLSZMSPRBV-UHFFFAOYSA-N
XLogP11.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.18
LogP ≤ 511.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697549
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (CID 155239407) is nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCC1CC1CCC)CCC1CC1CCCC.
What is the InChIKey of nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is AKISQLSZMSPRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H85NO5/c1-4-7-9-10-11-18-23-36-50-44(48)26-19-14-12-16-21-32-46(34-35-47)33-22-17-13-15-20-27-45(49)51-43(30-28-41-37-39(41)24-6-3)31-29-42-38-40(42)25-8-5-2/h39-43,47H,4-38H2,1-3H3.
What are the key properties of nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 720.18 g/mol, XLogP of 11.99, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 155239407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).