nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate

C37H69NO4 — CID 170739614

IUPACnonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate
SMILESC=C(CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC)OCC12CCC(CC1)CC2
InChIInChI=1S/C37H69NO4/c1-3-4-5-6-7-14-19-32-41-36(40)21-16-11-9-13-18-29-38(30-31-39)28-17-12-8-10-15-20-34(2)42-33-37-25-22-35(23-26-37)24-27-37/h35,39H,2-33H2,1H3
InChIKeyYJNPIXYTULCNIO-UHFFFAOYSA-N
MW591.96 g/mol
LogP9.76
Rot. Bonds29

About nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate

nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate (PubChem CID 170739614) has the molecular formula C37H69NO4 and a molecular weight of 591.96 g/mol. Its IUPAC name is nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate
PubChem CID170739614
Molecular FormulaC37H69NO4
Molecular Weight591.96 g/mol
Exact Mass591.52
IUPAC Namenonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate
SMILESC=C(CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC)OCC12CCC(CC1)CC2
InChIInChI=1S/C37H69NO4/c1-3-4-5-6-7-14-19-32-41-36(40)21-16-11-9-13-18-29-38(30-31-39)28-17-12-8-10-15-20-34(2)42-33-37-25-22-35(23-26-37)24-27-37/h35,39H,2-33H2,1H3
InChIKeyYJNPIXYTULCNIO-UHFFFAOYSA-N
XLogP9.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.96
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate
CID 166923111
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
CID 166923338
hexyl 8-[(8-cyclopentadecyloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278476
cyclopentadecyl 8-[2-hydroxyethyl-(6-nonoxy-6-oxohexyl)amino]octanoate
CID 166560277
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate (CID 170739614) is nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate is C=C(CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC)OCC12CCC(CC1)CC2.
What is the InChIKey of nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate?
The InChIKey is YJNPIXYTULCNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69NO4/c1-3-4-5-6-7-14-19-32-41-36(40)21-16-11-9-13-18-29-38(30-31-39)28-17-12-8-10-15-20-34(2)42-33-37-25-22-35(23-26-37)24-27-37/h35,39H,2-33H2,1H3.
What are the key properties of nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate?
nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate has a molecular weight of 591.96 g/mol, XLogP of 9.76, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[8-(1-bicyclo[2.2.2]octanylmethoxy)non-8-enyl-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 170739614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).