nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate

C27H53NO5 — CID 146475396

IUPACnonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCOC=O
InChIInChI=1S/C27H53NO5/c1-2-3-4-5-6-13-18-25-33-27(31)19-14-9-7-10-15-20-28(22-23-29)21-16-11-8-12-17-24-32-26-30/h26,29H,2-25H2,1H3
InChIKeyYLFRDGFZRBJURZ-UHFFFAOYSA-N
MW471.72 g/mol
LogP6.04
Rot. Bonds27

About nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate

nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate (PubChem CID 146475396) has the molecular formula C27H53NO5 and a molecular weight of 471.72 g/mol. Its IUPAC name is nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate
PubChem CID146475396
Molecular FormulaC27H53NO5
Molecular Weight471.72 g/mol
Exact Mass471.39
IUPAC Namenonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCOC=O
InChIInChI=1S/C27H53NO5/c1-2-3-4-5-6-13-18-25-33-27(31)19-14-9-7-10-15-20-28(22-23-29)21-16-11-8-12-17-24-32-26-30/h26,29H,2-25H2,1H3
InChIKeyYLFRDGFZRBJURZ-UHFFFAOYSA-N
XLogP6.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.72
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
nonyl 5-[2-hydroxyethyl(6-oxohexyl)amino]pentanoate
CID 169189887
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate
CID 142497720
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
butyl 6-formyloxyhexanoate
CID 57230567

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate?
The IUPAC name of nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate (CID 146475396) is nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCOC=O.
What is the InChIKey of nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate?
The InChIKey is YLFRDGFZRBJURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO5/c1-2-3-4-5-6-13-18-25-33-27(31)19-14-9-7-10-15-20-28(22-23-29)21-16-11-8-12-17-24-32-26-30/h26,29H,2-25H2,1H3.
What are the key properties of nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate?
nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate has a molecular weight of 471.72 g/mol, XLogP of 6.04, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 146475396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).