heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate

C45H89NO4 — CID 170369583

IUPACheptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CC)C(C)CCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C45H89NO4/c1-6-10-13-16-23-29-36-43(37-30-24-17-14-11-7-2)50-45(48)39-32-25-20-26-33-40-46(9-4)42(5)35-28-22-18-19-27-34-41-49-44(47)38-31-21-15-12-8-3/h42-43H,6-41H2,1-5H3
InChIKeyJZZPOWBYVIYKQS-UHFFFAOYSA-N
MW708.21 g/mol
LogP14.08
Rot. Bonds40

About heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate

heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate (PubChem CID 170369583) has the molecular formula C45H89NO4 and a molecular weight of 708.21 g/mol. Its IUPAC name is heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate
PubChem CID170369583
Molecular FormulaC45H89NO4
Molecular Weight708.21 g/mol
Exact Mass707.68
IUPAC Nameheptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CC)C(C)CCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C45H89NO4/c1-6-10-13-16-23-29-36-43(37-30-24-17-14-11-7-2)50-45(48)39-32-25-20-26-33-40-46(9-4)42(5)35-28-22-18-19-27-34-41-49-44(47)38-31-21-15-12-8-3/h42-43H,6-41H2,1-5H3
InChIKeyJZZPOWBYVIYKQS-UHFFFAOYSA-N
XLogP14.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.21
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate with MolForge

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Related Compounds

hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate
CID 146387444
hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 155278430
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 155720658
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 168892113
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
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 heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate (CID 170369583) is heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CC)C(C)CCCCCCCCOC(=O)CCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate?
The InChIKey is JZZPOWBYVIYKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO4/c1-6-10-13-16-23-29-36-43(37-30-24-17-14-11-7-2)50-45(48)39-32-25-20-26-33-40-46(9-4)42(5)35-28-22-18-19-27-34-41-49-44(47)38-31-21-15-12-8-3/h42-43H,6-41H2,1-5H3.
What are the key properties of heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate?
heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate has a molecular weight of 708.21 g/mol, XLogP of 14.08, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate is sourced from PubChem (CID 170369583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).