nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate

C33H65NO4 — CID 166923111

IUPACnonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate
SMILESC=C(CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC)OC(CC)CC
InChIInChI=1S/C33H65NO4/c1-5-8-9-10-11-18-23-30-37-33(36)25-20-15-13-17-22-27-34(28-29-35)26-21-16-12-14-19-24-31(4)38-32(6-2)7-3/h32,35H,4-30H2,1-3H3
InChIKeyFZBIRMZIEAOJIE-UHFFFAOYSA-N
MW539.89 g/mol
LogP8.97
Rot. Bonds30

About nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate

nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate (PubChem CID 166923111) has the molecular formula C33H65NO4 and a molecular weight of 539.89 g/mol. Its IUPAC name is nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate
PubChem CID166923111
Molecular FormulaC33H65NO4
Molecular Weight539.89 g/mol
Exact Mass539.49
IUPAC Namenonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate
SMILESC=C(CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC)OC(CC)CC
InChIInChI=1S/C33H65NO4/c1-5-8-9-10-11-18-23-30-37-33(36)25-20-15-13-17-22-27-34(28-29-35)26-21-16-12-14-19-24-31(4)38-32(6-2)7-3/h32,35H,4-30H2,1-3H3
InChIKeyFZBIRMZIEAOJIE-UHFFFAOYSA-N
XLogP8.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 58.97
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'}

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Related Compounds

nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
CID 166923338
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane
CID 171840807
octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
CID 168924561
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
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
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
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-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate?
The IUPAC name of nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate (CID 166923111) is nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate?
The canonical SMILES for nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate is C=C(CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC)OC(CC)CC.
What is the InChIKey of nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate?
The InChIKey is FZBIRMZIEAOJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65NO4/c1-5-8-9-10-11-18-23-30-37-33(36)25-20-15-13-17-22-27-34(28-29-35)26-21-16-12-14-19-24-31(4)38-32(6-2)7-3/h32,35H,4-30H2,1-3H3.
What are the key properties of nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate?
nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate has a molecular weight of 539.89 g/mol, XLogP of 8.97, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate is sourced from PubChem (CID 166923111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).