nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate

C39H77NO5 — CID 155278478

IUPACnonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCC(CCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCC)CCCCC
InChIInChI=1S/C39H77NO5/c1-5-9-12-21-29-37(28-20-11-7-3)45-39(43)31-23-16-14-18-25-33-40(34-35-41)32-24-17-13-15-22-30-38(42)44-36(26-8-4)27-19-10-6-2/h36-37,41H,5-35H2,1-4H3
InChIKeyKYORGOKYQFZBFQ-UHFFFAOYSA-N
MW640.05 g/mol
LogP10.72
Rot. Bonds35

About nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate

nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate (PubChem CID 155278478) has the molecular formula C39H77NO5 and a molecular weight of 640.05 g/mol. Its IUPAC name is nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namenonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
PubChem CID155278478
Molecular FormulaC39H77NO5
Molecular Weight640.05 g/mol
Exact Mass639.58
IUPAC Namenonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCC(CCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCC)CCCCC
InChIInChI=1S/C39H77NO5/c1-5-9-12-21-29-37(28-20-11-7-3)45-39(43)31-23-16-14-18-25-33-40(34-35-41)32-24-17-13-15-22-30-38(42)44-36(26-8-4)27-19-10-6-2/h36-37,41H,5-35H2,1-4H3
InChIKeyKYORGOKYQFZBFQ-UHFFFAOYSA-N
XLogP10.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.05
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate
CID 166923274
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414

Frequently Asked Questions

What is the IUPAC name of nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate (CID 155278478) is nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate is CCCCCCC(CCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCC)CCCCC.
What is the InChIKey of nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The InChIKey is KYORGOKYQFZBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO5/c1-5-9-12-21-29-37(28-20-11-7-3)45-39(43)31-23-16-14-18-25-33-40(34-35-41)32-24-17-13-15-22-30-38(42)44-36(26-8-4)27-19-10-6-2/h36-37,41H,5-35H2,1-4H3.
What are the key properties of nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate has a molecular weight of 640.05 g/mol, XLogP of 10.72, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 155278478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).