nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

C44H83NO5 — CID 126717425

IUPACnonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCC/C=C\CCC(CC/C=C\CCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C44H83NO5/c1-4-7-10-13-16-25-32-41-49-43(47)35-28-21-17-23-30-37-45(39-40-46)38-31-24-18-22-29-36-44(48)50-42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3/h14-15,19-20,42,46H,4-13,16-18,21-41H2,1-3H3/b19-14-,20-15-
InChIKeyPIJOICFOUBBRDD-SGAFJUGLSA-N
MW706.15 g/mol
LogP12.22
Rot. Bonds39

About nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 126717425) has the molecular formula C44H83NO5 and a molecular weight of 706.15 g/mol. Its IUPAC name is nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID126717425
Molecular FormulaC44H83NO5
Molecular Weight706.15 g/mol
Exact Mass705.63
IUPAC Namenonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCC/C=C\CCC(CC/C=C\CCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C44H83NO5/c1-4-7-10-13-16-25-32-41-49-43(47)35-28-21-17-23-30-37-45(39-40-46)38-31-24-18-22-29-36-44(48)50-42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3/h14-15,19-20,42,46H,4-13,16-18,21-41H2,1-3H3/b19-14-,20-15-
InChIKeyPIJOICFOUBBRDD-SGAFJUGLSA-N
XLogP12.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.15
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 166922904
[(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate
CID 155278348
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 162144335
nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697549
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
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
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (CID 126717425) is nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is CCCC/C=C\CCC(CC/C=C\CCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC.
What is the InChIKey of nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is PIJOICFOUBBRDD-SGAFJUGLSA-N. The full InChI is InChI=1S/C44H83NO5/c1-4-7-10-13-16-25-32-41-49-43(47)35-28-21-17-23-30-37-45(39-40-46)38-31-24-18-22-29-36-44(48)50-42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3/h14-15,19-20,42,46H,4-13,16-18,21-41H2,1-3H3/b19-14-,20-15-.
What are the key properties of nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 706.15 g/mol, XLogP of 12.22, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 126717425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).