hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate

C41H81NO5 — CID 155278430

IUPAChexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCC)C(C)CO
InChIInChI=1S/C41H81NO5/c1-5-8-11-14-18-24-31-39(30-23-17-12-9-6-2)47-41(45)33-26-20-16-22-28-35-42(38(4)37-43)34-27-21-15-19-25-32-40(44)46-36-29-13-10-7-3/h38-39,43H,5-37H2,1-4H3
InChIKeyCDUAEMDUABNBLW-UHFFFAOYSA-N
MW668.10 g/mol
LogP11.50
Rot. Bonds37

About hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate

hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate (PubChem CID 155278430) has the molecular formula C41H81NO5 and a molecular weight of 668.10 g/mol. Its IUPAC name is hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate.

Molecular Properties

Compound Namehexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
PubChem CID155278430
Molecular FormulaC41H81NO5
Molecular Weight668.10 g/mol
Exact Mass667.61
IUPAC Namehexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCC)C(C)CO
InChIInChI=1S/C41H81NO5/c1-5-8-11-14-18-24-31-39(30-23-17-12-9-6-2)47-41(45)33-26-20-16-22-28-35-42(38(4)37-43)34-27-21-15-19-25-32-40(44)46-36-29-13-10-7-3/h38-39,43H,5-37H2,1-4H3
InChIKeyCDUAEMDUABNBLW-UHFFFAOYSA-N
XLogP11.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.10
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate with MolForge

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Related Compounds

4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 168892113
hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate
CID 146387444
dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 167389142
heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate
CID 170369583
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
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
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854

Frequently Asked Questions

What is the IUPAC name of hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate?
The IUPAC name of hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate (CID 155278430) is hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate.
What is the SMILES notation for hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate?
The canonical SMILES for hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate is CCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCC)C(C)CO.
What is the InChIKey of hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate?
The InChIKey is CDUAEMDUABNBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO5/c1-5-8-11-14-18-24-31-39(30-23-17-12-9-6-2)47-41(45)33-26-20-16-22-28-35-42(38(4)37-43)34-27-21-15-19-25-32-40(44)46-36-29-13-10-7-3/h38-39,43H,5-37H2,1-4H3.
What are the key properties of hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate?
hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate has a molecular weight of 668.10 g/mol, XLogP of 11.50, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate is sourced from PubChem (CID 155278430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).