nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate

C46H89NO5 — CID 176602660

IUPACnonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCC1(CCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC1
InChIInChI=1S/C46H89NO5/c1-4-7-10-13-16-22-29-42-51-44(49)32-25-20-17-21-28-38-47(40-41-48)39-37-46(35-36-46)34-27-26-33-45(50)52-43(30-23-18-14-11-8-5-2)31-24-19-15-12-9-6-3/h43,48H,4-42H2,1-3H3
InChIKeyBSVZBSDMNBZFQB-UHFFFAOYSA-N
MW736.22 g/mol
LogP13.06
Rot. Bonds41

About nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate

nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate (PubChem CID 176602660) has the molecular formula C46H89NO5 and a molecular weight of 736.22 g/mol. Its IUPAC name is nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate
PubChem CID176602660
Molecular FormulaC46H89NO5
Molecular Weight736.22 g/mol
Exact Mass735.67
IUPAC Namenonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCC1(CCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC1
InChIInChI=1S/C46H89NO5/c1-4-7-10-13-16-22-29-42-51-44(49)32-25-20-17-21-28-38-47(40-41-48)39-37-46(35-36-46)34-27-26-33-45(50)52-43(30-23-18-14-11-8-5-2)31-24-19-15-12-9-6-3/h43,48H,4-42H2,1-3H3
InChIKeyBSVZBSDMNBZFQB-UHFFFAOYSA-N
XLogP13.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.22
LogP ≤ 513.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate
CID 176602594
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
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 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
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
4-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl] 1-O-undecyl butanedioate
CID 167427672
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate (CID 176602660) is nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCC1(CCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC1.
What is the InChIKey of nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate?
The InChIKey is BSVZBSDMNBZFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89NO5/c1-4-7-10-13-16-22-29-42-51-44(49)32-25-20-17-21-28-38-47(40-41-48)39-37-46(35-36-46)34-27-26-33-45(50)52-43(30-23-18-14-11-8-5-2)31-24-19-15-12-9-6-3/h43,48H,4-42H2,1-3H3.
What are the key properties of nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate?
nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate has a molecular weight of 736.22 g/mol, XLogP of 13.06, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 176602660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).