hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate

C44H87NO5 — CID 146387444

IUPAChexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)C(C)CCCCCCC(=O)OC(CCCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO5/c1-5-8-11-14-16-24-31-40-49-43(47)35-28-20-17-23-30-37-45(38-39-46)41(4)32-25-21-22-29-36-44(48)50-42(33-26-18-13-10-7-3)34-27-19-15-12-9-6-2/h41-42,46H,5-40H2,1-4H3
InChIKeyWBEHZSMVWDNQJB-UHFFFAOYSA-N
MW710.18 g/mol
LogP12.67
Rot. Bonds40

About hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate

hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate (PubChem CID 146387444) has the molecular formula C44H87NO5 and a molecular weight of 710.18 g/mol. Its IUPAC name is hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate.

Molecular Properties

Compound Namehexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate
PubChem CID146387444
Molecular FormulaC44H87NO5
Molecular Weight710.18 g/mol
Exact Mass709.66
IUPAC Namehexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)C(C)CCCCCCC(=O)OC(CCCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO5/c1-5-8-11-14-16-24-31-40-49-43(47)35-28-20-17-23-30-37-45(38-39-46)41(4)32-25-21-22-29-36-44(48)50-42(33-26-18-13-10-7-3)34-27-19-15-12-9-6-2/h41-42,46H,5-40H2,1-4H3
InChIKeyWBEHZSMVWDNQJB-UHFFFAOYSA-N
XLogP12.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.18
LogP ≤ 512.67
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

heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate
CID 170369583
hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 155278430
heptadecan-9-yl 8-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]octanoate;7-[2-hydroxyethyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methyloctanoate
CID 160734945
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
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
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
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

Frequently Asked Questions

What is the IUPAC name of hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate?
The IUPAC name of hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate (CID 146387444) is hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate.
What is the SMILES notation for hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate?
The canonical SMILES for hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCO)C(C)CCCCCCC(=O)OC(CCCCCCC)CCCCCCCC.
What is the InChIKey of hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate?
The InChIKey is WBEHZSMVWDNQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO5/c1-5-8-11-14-16-24-31-40-49-43(47)35-28-20-17-23-30-37-45(38-39-46)41(4)32-25-21-22-29-36-44(48)50-42(33-26-18-13-10-7-3)34-27-19-15-12-9-6-2/h41-42,46H,5-40H2,1-4H3.
What are the key properties of hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate?
hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate has a molecular weight of 710.18 g/mol, XLogP of 12.67, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate is sourced from PubChem (CID 146387444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).