heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate

C44H87NO3 — CID 142431594

IUPACheptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate
SMILESC=C(CCCCCCCN(C)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)OCCCCCCCCC
InChIInChI=1S/C44H87NO3/c1-6-9-12-15-18-27-34-41-47-42(4)35-28-21-19-25-32-39-45(5)40-33-26-20-24-31-38-44(46)48-43(36-29-22-16-13-10-7-2)37-30-23-17-14-11-8-3/h43H,4,6-41H2,1-3,5H3
InChIKeyHTNBNDVTXAPYFT-UHFFFAOYSA-N
MW678.18 g/mol
LogP14.29
Rot. Bonds40

About heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate

heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate (PubChem CID 142431594) has the molecular formula C44H87NO3 and a molecular weight of 678.18 g/mol. Its IUPAC name is heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate
PubChem CID142431594
Molecular FormulaC44H87NO3
Molecular Weight678.18 g/mol
Exact Mass677.67
IUPAC Nameheptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate
SMILESC=C(CCCCCCCN(C)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)OCCCCCCCCC
InChIInChI=1S/C44H87NO3/c1-6-9-12-15-18-27-34-41-47-42(4)35-28-21-19-25-32-39-45(5)40-33-26-20-24-31-38-44(46)48-43(36-29-22-16-13-10-7-2)37-30-23-17-14-11-8-3/h43H,4,6-41H2,1-3,5H3
InChIKeyHTNBNDVTXAPYFT-UHFFFAOYSA-N
XLogP14.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.18
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
CID 168924561
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate
CID 142378824
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
CID 166923338
[(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate
CID 142378810
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate (CID 142431594) is heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate is C=C(CCCCCCCN(C)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)OCCCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate?
The InChIKey is HTNBNDVTXAPYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO3/c1-6-9-12-15-18-27-34-41-47-42(4)35-28-21-19-25-32-39-45(5)40-33-26-20-24-31-38-44(46)48-43(36-29-22-16-13-10-7-2)37-30-23-17-14-11-8-3/h43H,4,6-41H2,1-3,5H3.
What are the key properties of heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate?
heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate has a molecular weight of 678.18 g/mol, XLogP of 14.29, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate is sourced from PubChem (CID 142431594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).