nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate

C41H81NO4 — CID 166923338

IUPACnonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
SMILESC=C(CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC)OC(CCCCCC)CCCCCC
InChIInChI=1S/C41H81NO4/c1-5-8-11-14-15-22-29-38-45-41(44)33-26-19-17-21-28-35-42(36-37-43)34-27-20-16-18-23-30-39(4)46-40(31-24-12-9-6-2)32-25-13-10-7-3/h40,43H,4-38H2,1-3H3
InChIKeyYWCWIMFRRDATJC-UHFFFAOYSA-N
MW652.10 g/mol
LogP12.10
Rot. Bonds38

About nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate

nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate (PubChem CID 166923338) has the molecular formula C41H81NO4 and a molecular weight of 652.10 g/mol. Its IUPAC name is nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
PubChem CID166923338
Molecular FormulaC41H81NO4
Molecular Weight652.10 g/mol
Exact Mass651.62
IUPAC Namenonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
SMILESC=C(CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC)OC(CCCCCC)CCCCCC
InChIInChI=1S/C41H81NO4/c1-5-8-11-14-15-22-29-38-45-41(44)33-26-19-17-21-28-35-42(36-37-43)34-27-20-16-18-23-30-39(4)46-40(31-24-12-9-6-2)32-25-13-10-7-3/h40,43H,4-38H2,1-3H3
InChIKeyYWCWIMFRRDATJC-UHFFFAOYSA-N
XLogP12.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.10
LogP ≤ 512.10
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

octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
CID 168924561
nonyl 8-[2-hydroxyethyl(8-pentan-3-yloxynon-8-enyl)amino]octanoate
CID 166923111
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
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
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
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
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate?
The IUPAC name of nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate (CID 166923338) is nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate?
The canonical SMILES for nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate is C=C(CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC)OC(CCCCCC)CCCCCC.
What is the InChIKey of nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate?
The InChIKey is YWCWIMFRRDATJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO4/c1-5-8-11-14-15-22-29-38-45-41(44)33-26-19-17-21-28-35-42(36-37-43)34-27-20-16-18-23-30-39(4)46-40(31-24-12-9-6-2)32-25-13-10-7-3/h40,43H,4-38H2,1-3H3.
What are the key properties of nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate?
nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate has a molecular weight of 652.10 g/mol, XLogP of 12.10, 38 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-tridecan-7-yloxynon-8-enyl)amino]octanoate is sourced from PubChem (CID 166923338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).