decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate

C27H55NO3 — CID 166162399

IUPACdecan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCC)CCCCC
InChIInChI=1S/C27H55NO3/c1-4-7-10-13-17-22-28(24-25-29)23-18-14-11-12-16-21-27(30)31-26(19-9-6-3)20-15-8-5-2/h26,29H,4-25H2,1-3H3
InChIKeyYGARHGMLQCHGIL-UHFFFAOYSA-N
MW441.74 g/mol
LogP7.27
Rot. Bonds24

About decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate

decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate (PubChem CID 166162399) has the molecular formula C27H55NO3 and a molecular weight of 441.74 g/mol. Its IUPAC name is decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namedecan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
PubChem CID166162399
Molecular FormulaC27H55NO3
Molecular Weight441.74 g/mol
Exact Mass441.42
IUPAC Namedecan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCC)CCCCC
InChIInChI=1S/C27H55NO3/c1-4-7-10-13-17-22-28(24-25-29)23-18-14-11-12-16-21-27(30)31-26(19-9-6-3)20-15-8-5-2/h26,29H,4-25H2,1-3H3
InChIKeyYGARHGMLQCHGIL-UHFFFAOYSA-N
XLogP7.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.74
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
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
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
heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 155275722
heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
CID 126717421

Frequently Asked Questions

What is the IUPAC name of decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate?
The IUPAC name of decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate (CID 166162399) is decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate is CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCC)CCCCC.
What is the InChIKey of decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate?
The InChIKey is YGARHGMLQCHGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO3/c1-4-7-10-13-17-22-28(24-25-29)23-18-14-11-12-16-21-27(30)31-26(19-9-6-3)20-15-8-5-2/h26,29H,4-25H2,1-3H3.
What are the key properties of decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate?
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate has a molecular weight of 441.74 g/mol, XLogP of 7.27, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 166162399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).