heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate

C40H79NO4 — CID 146475325

IUPACheptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCNCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C40H79NO4/c1-4-7-10-13-16-22-30-37-44-39(42)33-27-23-29-36-41-35-28-21-17-20-26-34-40(43)45-38(31-24-18-14-11-8-5-2)32-25-19-15-12-9-6-3/h38,41H,4-37H2,1-3H3
InChIKeyBOIDFABTOUHWPG-UHFFFAOYSA-N
MW638.08 g/mol
LogP12.18
Rot. Bonds37

About heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate

heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate (PubChem CID 146475325) has the molecular formula C40H79NO4 and a molecular weight of 638.08 g/mol. Its IUPAC name is heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
PubChem CID146475325
Molecular FormulaC40H79NO4
Molecular Weight638.08 g/mol
Exact Mass637.60
IUPAC Nameheptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCNCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C40H79NO4/c1-4-7-10-13-16-22-30-37-44-39(42)33-27-23-29-36-41-35-28-21-17-20-26-34-40(43)45-38(31-24-18-14-11-8-5-2)32-25-19-15-12-9-6-3/h38,41H,4-37H2,1-3H3
InChIKeyBOIDFABTOUHWPG-UHFFFAOYSA-N
XLogP12.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.08
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116
3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 130238352
heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate
CID 177094266
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
nonyl 4-(nonylamino)butanoate
CID 142432007
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate (CID 146475325) is heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCNCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate?
The InChIKey is BOIDFABTOUHWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO4/c1-4-7-10-13-16-22-30-37-44-39(42)33-27-23-29-36-41-35-28-21-17-20-26-34-40(43)45-38(31-24-18-14-11-8-5-2)32-25-19-15-12-9-6-3/h38,41H,4-37H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate?
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate has a molecular weight of 638.08 g/mol, XLogP of 12.18, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate is sourced from PubChem (CID 146475325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).