ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate

C49H101NO5 — CID 155720658

IUPACethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
SMILESCC.CCCCCCCCCCCOC(=O)CCCCCCCN(CC)CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC.CCO
InChIInChI=1S/C45H89NO4.C2H6O.C2H6/c1-5-9-12-15-17-18-19-28-35-42-49-44(47)38-31-24-20-26-33-40-46(8-4)41-34-27-21-25-32-39-45(48)50-43(36-29-22-14-11-7-3)37-30-23-16-13-10-6-2;1-2-3;1-2/h43H,5-42H2,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyNCVSTDBTTXSFAJ-UHFFFAOYSA-N
MW784.35 g/mol
LogP15.11
Rot. Bonds41

About ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate

ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 155720658) has the molecular formula C49H101NO5 and a molecular weight of 784.35 g/mol. Its IUPAC name is ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Nameethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
PubChem CID155720658
Molecular FormulaC49H101NO5
Molecular Weight784.35 g/mol
Exact Mass783.77
IUPAC Nameethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
SMILESCC.CCCCCCCCCCCOC(=O)CCCCCCCN(CC)CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC.CCO
InChIInChI=1S/C45H89NO4.C2H6O.C2H6/c1-5-9-12-15-17-18-19-28-35-42-49-44(47)38-31-24-20-26-33-40-46(8-4)41-34-27-21-25-32-39-45(48)50-43(36-29-22-14-11-7-3)37-30-23-16-13-10-6-2;1-2-3;1-2/h43H,5-42H2,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyNCVSTDBTTXSFAJ-UHFFFAOYSA-N
XLogP15.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.35
LogP ≤ 515.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
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
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
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
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080

Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate (CID 155720658) is ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate is CC.CCCCCCCCCCCOC(=O)CCCCCCCN(CC)CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC.CCO.
What is the InChIKey of ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is NCVSTDBTTXSFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO4.C2H6O.C2H6/c1-5-9-12-15-17-18-19-28-35-42-49-44(47)38-31-24-20-26-33-40-46(8-4)41-34-27-21-25-32-39-45(48)50-43(36-29-22-14-11-7-3)37-30-23-16-13-10-6-2;1-2-3;1-2/h43H,5-42H2,1-4H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?
ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 784.35 g/mol, XLogP of 15.11, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 155720658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).