dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate

C45H89NO4 — CID 155720156

IUPACdodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(C)CCCCCCCC(=O)OC(CCCCC)CCCCCC
InChIInChI=1S/C45H89NO4/c1-6-10-14-17-21-29-37-43(36-28-20-15-11-7-2)50-45(48)39-31-23-19-25-33-41-46(5)40-32-24-18-22-30-38-44(47)49-42(34-26-13-9-4)35-27-16-12-8-3/h42-43H,6-41H2,1-5H3
InChIKeyILCWCFQKUFNVLA-UHFFFAOYSA-N
MW708.21 g/mol
LogP14.08
Rot. Bonds40

About dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate

dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate (PubChem CID 155720156) has the molecular formula C45H89NO4 and a molecular weight of 708.21 g/mol. Its IUPAC name is dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate.

Molecular Properties

Compound Namedodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
PubChem CID155720156
Molecular FormulaC45H89NO4
Molecular Weight708.21 g/mol
Exact Mass707.68
IUPAC Namedodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(C)CCCCCCCC(=O)OC(CCCCC)CCCCCC
InChIInChI=1S/C45H89NO4/c1-6-10-14-17-21-29-37-43(36-28-20-15-11-7-2)50-45(48)39-31-23-19-25-33-41-46(5)40-32-24-18-22-30-38-44(47)49-42(34-26-13-9-4)35-27-16-12-8-3/h42-43H,6-41H2,1-5H3
InChIKeyILCWCFQKUFNVLA-UHFFFAOYSA-N
XLogP14.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.21
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate with MolForge

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Related Compounds

[(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate
CID 142378810
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate
CID 142431594
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate
CID 170968505
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029

Frequently Asked Questions

What is the IUPAC name of dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate?
The IUPAC name of dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate (CID 155720156) is dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate.
What is the SMILES notation for dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate?
The canonical SMILES for dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate is CCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(C)CCCCCCCC(=O)OC(CCCCC)CCCCCC.
What is the InChIKey of dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate?
The InChIKey is ILCWCFQKUFNVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO4/c1-6-10-14-17-21-29-37-43(36-28-20-15-11-7-2)50-45(48)39-31-23-19-25-33-41-46(5)40-32-24-18-22-30-38-44(47)49-42(34-26-13-9-4)35-27-16-12-8-3/h42-43H,6-41H2,1-5H3.
What are the key properties of dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate?
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate has a molecular weight of 708.21 g/mol, XLogP of 14.08, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate is sourced from PubChem (CID 155720156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).