heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate

C49H97NO4 — CID 170776530

IUPACheptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)CC(C)(CCC)CCCCCCCC
InChIInChI=1S/C49H97NO4/c1-6-10-13-16-22-29-36-47(37-30-23-17-14-11-7-2)54-48(53)38-31-24-20-27-34-42-50(43-44-51)41-33-26-19-21-28-35-46(52)45-49(5,39-9-4)40-32-25-18-15-12-8-3/h47,51H,6-45H2,1-5H3
InChIKeyKVBBJLINJLVKOG-UHFFFAOYSA-N
MW764.32 g/mol
LogP14.89
Rot. Bonds44

About heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate

heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate (PubChem CID 170776530) has the molecular formula C49H97NO4 and a molecular weight of 764.32 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate
PubChem CID170776530
Molecular FormulaC49H97NO4
Molecular Weight764.32 g/mol
Exact Mass763.74
IUPAC Nameheptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)CC(C)(CCC)CCCCCCCC
InChIInChI=1S/C49H97NO4/c1-6-10-13-16-22-29-36-47(37-30-23-17-14-11-7-2)54-48(53)38-31-24-20-27-34-42-50(43-44-51)41-33-26-19-21-28-35-46(52)45-49(5,39-9-4)40-32-25-18-15-12-8-3/h47,51H,6-45H2,1-5H3
InChIKeyKVBBJLINJLVKOG-UHFFFAOYSA-N
XLogP14.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.32
LogP ≤ 514.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate with MolForge

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Related Compounds

hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate
CID 146564448
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
15-ethylicosan-9-yl 8-[2-hydroxyethyl-(9-hydroxy-9-methyloctadecyl)amino]octanoate
CID 153453910
dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate
CID 170431569

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate (CID 170776530) is heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)CC(C)(CCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate?
The InChIKey is KVBBJLINJLVKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NO4/c1-6-10-13-16-22-29-36-47(37-30-23-17-14-11-7-2)54-48(53)38-31-24-20-27-34-42-50(43-44-51)41-33-26-19-21-28-35-46(52)45-49(5,39-9-4)40-32-25-18-15-12-8-3/h47,51H,6-45H2,1-5H3.
What are the key properties of heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate?
heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate has a molecular weight of 764.32 g/mol, XLogP of 14.89, 44 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-hydroxyethyl-(10-methyl-8-oxo-10-propyloctadecyl)amino]octanoate is sourced from PubChem (CID 170776530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).