2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C45H89NO4 — CID 170755185

IUPAC2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CC)CCCCCCCC(=O)OCC(C)CCCCCCC
InChIInChI=1S/C45H89NO4/c1-6-10-13-16-21-28-35-43(36-29-22-17-14-11-7-2)50-45(48)38-31-24-19-26-33-40-46(9-4)39-32-25-18-23-30-37-44(47)49-41-42(5)34-27-20-15-12-8-3/h42-43H,6-41H2,1-5H3
InChIKeyDRXGZVLPSIDKHI-UHFFFAOYSA-N
MW708.21 g/mol
LogP13.94
Rot. Bonds40

About 2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 170755185) has the molecular formula C45H89NO4 and a molecular weight of 708.21 g/mol. Its IUPAC name is 2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Name2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID170755185
Molecular FormulaC45H89NO4
Molecular Weight708.21 g/mol
Exact Mass707.68
IUPAC Name2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CC)CCCCCCCC(=O)OCC(C)CCCCCCC
InChIInChI=1S/C45H89NO4/c1-6-10-13-16-21-28-35-43(36-29-22-17-14-11-7-2)50-45(48)38-31-24-19-26-33-40-46(9-4)39-32-25-18-23-30-37-44(47)49-41-42(5)34-27-20-15-12-8-3/h42-43H,6-41H2,1-5H3
InChIKeyDRXGZVLPSIDKHI-UHFFFAOYSA-N
XLogP13.94
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 ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Related Compounds

[7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate
CID 176602517
2-methylnonyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329776
ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 155720658
2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate
CID 174287107
heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate
CID 170382134
3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 153284652
heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414
2-methylundecyl undecanoate
CID 71429255
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 167418964

Frequently Asked Questions

What is the IUPAC name of 2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of 2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 170755185) is 2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for 2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for 2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CC)CCCCCCCC(=O)OCC(C)CCCCCCC.
What is the InChIKey of 2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is DRXGZVLPSIDKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO4/c1-6-10-13-16-21-28-35-43(36-29-22-17-14-11-7-2)50-45(48)38-31-24-19-26-33-40-46(9-4)39-32-25-18-23-30-37-44(47)49-41-42(5)34-27-20-15-12-8-3/h42-43H,6-41H2,1-5H3.
What are the key properties of 2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 708.21 g/mol, XLogP of 13.94, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 170755185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).