nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate

C49H97NO5 — CID 176602668

IUPACnonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCCC(C)(C)C(=O)OC(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C49H97NO5/c1-6-9-12-15-18-19-20-23-28-36-45-54-47(52)39-32-29-35-42-50(43-44-51)41-34-27-26-33-40-49(4,5)48(53)55-46(37-30-24-21-16-13-10-7-2)38-31-25-22-17-14-11-8-3/h46,51H,6-45H2,1-5H3
InChIKeyQCDBBPLKRREMRX-UHFFFAOYSA-N
MW780.32 g/mol
LogP14.48
Rot. Bonds44

About nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate

nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate (PubChem CID 176602668) has the molecular formula C49H97NO5 and a molecular weight of 780.32 g/mol. Its IUPAC name is nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate.

Molecular Properties

Compound Namenonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate
PubChem CID176602668
Molecular FormulaC49H97NO5
Molecular Weight780.32 g/mol
Exact Mass779.74
IUPAC Namenonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCCC(C)(C)C(=O)OC(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C49H97NO5/c1-6-9-12-15-18-19-20-23-28-36-45-54-47(52)39-32-29-35-42-50(43-44-51)41-34-27-26-33-40-49(4,5)48(53)55-46(37-30-24-21-16-13-10-7-2)38-31-25-22-17-14-11-8-3/h46,51H,6-45H2,1-5H3
InChIKeyQCDBBPLKRREMRX-UHFFFAOYSA-N
XLogP14.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.32
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate
CID 176602392
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
nonyl 8-[2-hydroxyethyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethyloctanoate
CID 176602861
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate
CID 176602839

Frequently Asked Questions

What is the IUPAC name of nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate?
The IUPAC name of nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate (CID 176602668) is nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate.
What is the SMILES notation for nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate?
The canonical SMILES for nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate is CCCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCCC(C)(C)C(=O)OC(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate?
The InChIKey is QCDBBPLKRREMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NO5/c1-6-9-12-15-18-19-20-23-28-36-45-54-47(52)39-32-29-35-42-50(43-44-51)41-34-27-26-33-40-49(4,5)48(53)55-46(37-30-24-21-16-13-10-7-2)38-31-25-22-17-14-11-8-3/h46,51H,6-45H2,1-5H3.
What are the key properties of nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate?
nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate has a molecular weight of 780.32 g/mol, XLogP of 14.48, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate is sourced from PubChem (CID 176602668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).