heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate

C43H85NO5 — CID 126717382

IUPACheptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(C)OC(=O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C43H85NO5/c1-5-8-11-14-18-24-31-40(4)48-42(46)34-28-23-30-37-44(38-39-45)36-29-22-17-21-27-35-43(47)49-41(32-25-19-15-12-9-6-2)33-26-20-16-13-10-7-3/h40-41,45H,5-39H2,1-4H3
InChIKeyJBFVYCLQXGDUQY-UHFFFAOYSA-N
MW696.15 g/mol
LogP12.28
Rot. Bonds39

About heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate

heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate (PubChem CID 126717382) has the molecular formula C43H85NO5 and a molecular weight of 696.15 g/mol. Its IUPAC name is heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
PubChem CID126717382
Molecular FormulaC43H85NO5
Molecular Weight696.15 g/mol
Exact Mass695.64
IUPAC Nameheptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(C)OC(=O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C43H85NO5/c1-5-8-11-14-18-24-31-40(4)48-42(46)34-28-23-30-37-44(38-39-45)36-29-22-17-21-27-35-43(47)49-41(32-25-19-15-12-9-6-2)33-26-20-16-13-10-7-3/h40-41,45H,5-39H2,1-4H3
InChIKeyJBFVYCLQXGDUQY-UHFFFAOYSA-N
XLogP12.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.15
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 155275722
8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate
CID 167147603
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
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-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate (CID 126717382) is heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(C)OC(=O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate?
The InChIKey is JBFVYCLQXGDUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO5/c1-5-8-11-14-18-24-31-40(4)48-42(46)34-28-23-30-37-44(38-39-45)36-29-22-17-21-27-35-43(47)49-41(32-25-19-15-12-9-6-2)33-26-20-16-13-10-7-3/h40-41,45H,5-39H2,1-4H3.
What are the key properties of heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate?
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate has a molecular weight of 696.15 g/mol, XLogP of 12.28, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 126717382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).