pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate

C44H88N2O6 — CID 167418904

IUPACpentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCN(CCO)CCCCCCCC(=O)OCCCCC
InChIInChI=1S/C44H88N2O6/c1-4-7-10-12-16-22-29-42(30-23-17-13-11-8-5-2)52-44(50)32-25-19-15-21-27-34-46(38-40-48)36-35-45(37-39-47)33-26-20-14-18-24-31-43(49)51-41-28-9-6-3/h42,47-48H,4-41H2,1-3H3
InChIKeyADDHZDOEZDCYDF-UHFFFAOYSA-N
MW741.20 g/mol
LogP10.40
Rot. Bonds42

About pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate

pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate (PubChem CID 167418904) has the molecular formula C44H88N2O6 and a molecular weight of 741.20 g/mol. Its IUPAC name is pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namepentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
PubChem CID167418904
Molecular FormulaC44H88N2O6
Molecular Weight741.20 g/mol
Exact Mass740.66
IUPAC Namepentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCN(CCO)CCCCCCCC(=O)OCCCCC
InChIInChI=1S/C44H88N2O6/c1-4-7-10-12-16-22-29-42(30-23-17-13-11-8-5-2)52-44(50)32-25-19-15-21-27-34-46(38-40-48)36-35-45(37-39-47)33-26-20-14-18-24-31-43(49)51-41-28-9-6-3/h42,47-48H,4-41H2,1-3H3
InChIKeyADDHZDOEZDCYDF-UHFFFAOYSA-N
XLogP10.40
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.20
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402
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
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 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806
4-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl] 1-O-undecyl butanedioate
CID 167427672

Frequently Asked Questions

What is the IUPAC name of pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate (CID 167418904) is pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCN(CCO)CCCCCCCC(=O)OCCCCC.
What is the InChIKey of pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate?
The InChIKey is ADDHZDOEZDCYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O6/c1-4-7-10-12-16-22-29-42(30-23-17-13-11-8-5-2)52-44(50)32-25-19-15-21-27-34-46(38-40-48)36-35-45(37-39-47)33-26-20-14-18-24-31-43(49)51-41-28-9-6-3/h42,47-48H,4-41H2,1-3H3.
What are the key properties of pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate?
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate has a molecular weight of 741.20 g/mol, XLogP of 10.40, 42 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 167418904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).