nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate

C42H83NO6 — CID 171564472

IUPACnonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
SMILESCCCCCCCCCOC(=O)CCCCCC(O)CN(CCCO)CCCCCCCC(=O)OC(CCC(CC)CCCC)CC(C)C
InChIInChI=1S/C42H83NO6/c1-6-9-11-12-13-17-23-34-48-41(46)27-21-18-19-26-39(45)36-43(32-24-33-44)31-22-16-14-15-20-28-42(47)49-40(35-37(4)5)30-29-38(8-3)25-10-7-2/h37-40,44-45H,6-36H2,1-5H3
InChIKeyBEDARXCRTXLTEN-UHFFFAOYSA-N
MW698.13 g/mol
LogP10.57
Rot. Bonds37

About nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate

nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate (PubChem CID 171564472) has the molecular formula C42H83NO6 and a molecular weight of 698.13 g/mol. Its IUPAC name is nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate.

Molecular Properties

Compound Namenonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
PubChem CID171564472
Molecular FormulaC42H83NO6
Molecular Weight698.13 g/mol
Exact Mass697.62
IUPAC Namenonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
SMILESCCCCCCCCCOC(=O)CCCCCC(O)CN(CCCO)CCCCCCCC(=O)OC(CCC(CC)CCCC)CC(C)C
InChIInChI=1S/C42H83NO6/c1-6-9-11-12-13-17-23-34-48-41(46)27-21-18-19-26-39(45)36-43(32-24-33-44)31-22-16-14-15-20-28-42(47)49-40(35-37(4)5)30-29-38(8-3)25-10-7-2/h37-40,44-45H,6-36H2,1-5H3
InChIKeyBEDARXCRTXLTEN-UHFFFAOYSA-N
XLogP10.57
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.13
LogP ≤ 510.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate with MolForge

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Related Compounds

3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate
CID 171564287
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate
CID 176869639
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate?
The IUPAC name of nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate (CID 171564472) is nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate.
What is the SMILES notation for nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate?
The canonical SMILES for nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate is CCCCCCCCCOC(=O)CCCCCC(O)CN(CCCO)CCCCCCCC(=O)OC(CCC(CC)CCCC)CC(C)C.
What is the InChIKey of nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate?
The InChIKey is BEDARXCRTXLTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO6/c1-6-9-11-12-13-17-23-34-48-41(46)27-21-18-19-26-39(45)36-43(32-24-33-44)31-22-16-14-15-20-28-42(47)49-40(35-37(4)5)30-29-38(8-3)25-10-7-2/h37-40,44-45H,6-36H2,1-5H3.
What are the key properties of nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate?
nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate has a molecular weight of 698.13 g/mol, XLogP of 10.57, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate is sourced from PubChem (CID 171564472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).