heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate

C42H83NO5 — CID 170382924

IUPACheptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)OCCCCCN(CC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C42H83NO5/c1-5-9-12-15-18-24-31-38-46-42(45)47-39-32-25-30-37-43(8-4)36-29-23-19-22-28-35-41(44)48-40(33-26-20-16-13-10-6-2)34-27-21-17-14-11-7-3/h40H,5-39H2,1-4H3
InChIKeyPUGCPXJZHKETJS-UHFFFAOYSA-N
MW682.13 g/mol
LogP13.14
Rot. Bonds38

About heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate

heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate (PubChem CID 170382924) has the molecular formula C42H83NO5 and a molecular weight of 682.13 g/mol. Its IUPAC name is heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
PubChem CID170382924
Molecular FormulaC42H83NO5
Molecular Weight682.13 g/mol
Exact Mass681.63
IUPAC Nameheptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)OCCCCCN(CC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C42H83NO5/c1-5-9-12-15-18-24-31-38-46-42(45)47-39-32-25-30-37-43(8-4)36-29-23-19-22-28-35-41(44)48-40(33-26-20-16-13-10-6-2)34-27-21-17-14-11-7-3/h40H,5-39H2,1-4H3
InChIKeyPUGCPXJZHKETJS-UHFFFAOYSA-N
XLogP13.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.13
LogP ≤ 513.14
H-Bond Donors ≤ 50
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-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate
CID 170382134
ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 155720658
heptadecan-9-yl 8-[4-decoxycarbonyloxybutyl(ethyl)amino]octanoate;molybdenum
CID 156709898
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
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
2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 170755185
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
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
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate (CID 170382924) is heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate is CCCCCCCCCOC(=O)OCCCCCN(CC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate?
The InChIKey is PUGCPXJZHKETJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO5/c1-5-9-12-15-18-24-31-38-46-42(45)47-39-32-25-30-37-43(8-4)36-29-23-19-22-28-35-41(44)48-40(33-26-20-16-13-10-6-2)34-27-21-17-14-11-7-3/h40H,5-39H2,1-4H3.
What are the key properties of heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate?
heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate has a molecular weight of 682.13 g/mol, XLogP of 13.14, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate is sourced from PubChem (CID 170382924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).