heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate

C44H87NO5 — CID 155275722

IUPACheptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(C)OC(=O)CCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO5/c1-5-8-11-14-18-25-32-41(4)49-43(47)35-29-22-24-31-38-45(39-40-46)37-30-23-17-21-28-36-44(48)50-42(33-26-19-15-12-9-6-2)34-27-20-16-13-10-7-3/h41-42,46H,5-40H2,1-4H3
InChIKeyMFBYZLXKEIWOPG-UHFFFAOYSA-N
MW710.18 g/mol
LogP12.67
Rot. Bonds40

About heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate

heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate (PubChem CID 155275722) has the molecular formula C44H87NO5 and a molecular weight of 710.18 g/mol. Its IUPAC name is heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
PubChem CID155275722
Molecular FormulaC44H87NO5
Molecular Weight710.18 g/mol
Exact Mass709.66
IUPAC Nameheptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(C)OC(=O)CCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO5/c1-5-8-11-14-18-25-32-41(4)49-43(47)35-29-22-24-31-38-45(39-40-46)37-30-23-17-21-28-36-44(48)50-42(33-26-19-15-12-9-6-2)34-27-20-16-13-10-7-3/h41-42,46H,5-40H2,1-4H3
InChIKeyMFBYZLXKEIWOPG-UHFFFAOYSA-N
XLogP12.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.18
LogP ≤ 512.67
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-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
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-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate (CID 155275722) is heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(C)OC(=O)CCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate?
The InChIKey is MFBYZLXKEIWOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO5/c1-5-8-11-14-18-25-32-41(4)49-43(47)35-29-22-24-31-38-45(39-40-46)37-30-23-17-21-28-36-44(48)50-42(33-26-19-15-12-9-6-2)34-27-20-16-13-10-7-3/h41-42,46H,5-40H2,1-4H3.
What are the key properties of heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate?
heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate has a molecular weight of 710.18 g/mol, XLogP of 12.67, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 155275722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).