3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane

C45H91NO4 — CID 178081116

IUPAC3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
SMILESCC.CCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCNCCCCCCCC(=O)OCCC(CCCC)CCCC
InChIInChI=1S/C43H85NO4.C2H6/c1-5-9-13-15-19-25-33-41(32-24-18-14-10-6-2)48-43(46)35-27-21-17-23-29-38-44-37-28-22-16-20-26-34-42(45)47-39-36-40(30-11-7-3)31-12-8-4;1-2/h40-41,44H,5-39H2,1-4H3;1-2H3
InChIKeyNVERWSZYCFIJNE-UHFFFAOYSA-N
MW710.23 g/mol
LogP14.24
Rot. Bonds39

About 3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane

3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane (PubChem CID 178081116) has the molecular formula C45H91NO4 and a molecular weight of 710.23 g/mol. Its IUPAC name is 3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane.

Molecular Properties

Compound Name3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
PubChem CID178081116
Molecular FormulaC45H91NO4
Molecular Weight710.23 g/mol
Exact Mass709.69
IUPAC Name3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
SMILESCC.CCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCNCCCCCCCC(=O)OCCC(CCCC)CCCC
InChIInChI=1S/C43H85NO4.C2H6/c1-5-9-13-15-19-25-33-41(32-24-18-14-10-6-2)48-43(46)35-27-21-17-23-29-38-44-37-28-22-16-20-26-34-42(45)47-39-36-40(30-11-7-3)31-12-8-4;1-2/h40-41,44H,5-39H2,1-4H3;1-2H3
InChIKeyNVERWSZYCFIJNE-UHFFFAOYSA-N
XLogP14.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.23
LogP ≤ 514.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane with MolForge

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Related Compounds

heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180905
bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane
CID 144641635
trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium
CID 178118564
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156
heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate
CID 177094266

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane?
The IUPAC name of 3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane (CID 178081116) is 3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane.
What is the SMILES notation for 3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane?
The canonical SMILES for 3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane is CC.CCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCNCCCCCCCC(=O)OCCC(CCCC)CCCC.
What is the InChIKey of 3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane?
The InChIKey is NVERWSZYCFIJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO4.C2H6/c1-5-9-13-15-19-25-33-41(32-24-18-14-10-6-2)48-43(46)35-27-21-17-23-29-38-44-37-28-22-16-20-26-34-42(45)47-39-36-40(30-11-7-3)31-12-8-4;1-2/h40-41,44H,5-39H2,1-4H3;1-2H3.
What are the key properties of 3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane?
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane has a molecular weight of 710.23 g/mol, XLogP of 14.24, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane is sourced from PubChem (CID 178081116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).