nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate

C45H89NO6 — CID 171428746

IUPACnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
SMILESCCCCCCCCCOC(=O)CCCCCC(O)CN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H89NO6/c1-4-7-10-13-16-22-30-40-51-44(49)35-28-23-24-32-42(48)41-46(38-31-39-47)37-29-21-17-20-27-36-45(50)52-43(33-25-18-14-11-8-5-2)34-26-19-15-12-9-6-3/h42-43,47-48H,4-41H2,1-3H3
InChIKeyQTPSJRXLWYNZJV-UHFFFAOYSA-N
MW740.21 g/mol
LogP12.03
Rot. Bonds42

About nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate

nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate (PubChem CID 171428746) has the molecular formula C45H89NO6 and a molecular weight of 740.21 g/mol. Its IUPAC name is nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate.

Molecular Properties

Compound Namenonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
PubChem CID171428746
Molecular FormulaC45H89NO6
Molecular Weight740.21 g/mol
Exact Mass739.67
IUPAC Namenonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
SMILESCCCCCCCCCOC(=O)CCCCCC(O)CN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H89NO6/c1-4-7-10-13-16-22-30-40-51-44(49)35-28-23-24-32-42(48)41-46(38-31-39-47)37-29-21-17-20-27-36-45(50)52-43(33-25-18-14-11-8-5-2)34-26-19-15-12-9-6-3/h42-43,47-48H,4-41H2,1-3H3
InChIKeyQTPSJRXLWYNZJV-UHFFFAOYSA-N
XLogP12.03
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.21
LogP ≤ 512.03
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-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate with MolForge

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Related Compounds

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
heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate
CID 176869639
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
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
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
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate
CID 171808141
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

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate?
The IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate (CID 171428746) is nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate.
What is the SMILES notation for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate?
The canonical SMILES for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate is CCCCCCCCCOC(=O)CCCCCC(O)CN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate?
The InChIKey is QTPSJRXLWYNZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO6/c1-4-7-10-13-16-22-30-40-51-44(49)35-28-23-24-32-42(48)41-46(38-31-39-47)37-29-21-17-20-27-36-45(50)52-43(33-25-18-14-11-8-5-2)34-26-19-15-12-9-6-3/h42-43,47-48H,4-41H2,1-3H3.
What are the key properties of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate?
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate has a molecular weight of 740.21 g/mol, XLogP of 12.03, 42 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate is sourced from PubChem (CID 171428746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).