undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate

C51H98N2O5S — CID 170771336

IUPACundecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CC)CCCCCCCC)C(=O)CN1CCSCC1
InChIInChI=1S/C51H98N2O5S/c1-5-9-12-15-18-23-30-37-48(36-29-22-17-14-11-7-3)58-51(56)39-32-25-20-27-34-41-53(49(54)46-52-42-44-59-45-43-52)40-33-26-19-24-31-38-50(55)57-47(8-4)35-28-21-16-13-10-6-2/h47-48H,5-46H2,1-4H3
InChIKeyYIAZAIRVEDMHAF-UHFFFAOYSA-N
MW851.42 g/mol
LogP14.42
Rot. Bonds43

About undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate

undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate (PubChem CID 170771336) has the molecular formula C51H98N2O5S and a molecular weight of 851.42 g/mol. Its IUPAC name is undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate.

Molecular Properties

Compound Nameundecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate
PubChem CID170771336
Molecular FormulaC51H98N2O5S
Molecular Weight851.42 g/mol
Exact Mass850.72
IUPAC Nameundecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CC)CCCCCCCC)C(=O)CN1CCSCC1
InChIInChI=1S/C51H98N2O5S/c1-5-9-12-15-18-23-30-37-48(36-29-22-17-14-11-7-3)58-51(56)39-32-25-20-27-34-41-53(49(54)46-52-42-44-59-45-43-52)40-33-26-19-24-31-38-50(55)57-47(8-4)35-28-21-16-13-10-6-2/h47-48H,5-46H2,1-4H3
InChIKeyYIAZAIRVEDMHAF-UHFFFAOYSA-N
XLogP14.42
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.42
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
octadecan-9-yl 8-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentanoyl-(6-octadecan-9-yloxy-6-oxohexyl)amino]octanoate
CID 170771321
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
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

Frequently Asked Questions

What is the IUPAC name of undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate?
The IUPAC name of undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate (CID 170771336) is undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate.
What is the SMILES notation for undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate?
The canonical SMILES for undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate is CCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CC)CCCCCCCC)C(=O)CN1CCSCC1.
What is the InChIKey of undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate?
The InChIKey is YIAZAIRVEDMHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H98N2O5S/c1-5-9-12-15-18-23-30-37-48(36-29-22-17-14-11-7-3)58-51(56)39-32-25-20-27-34-41-53(49(54)46-52-42-44-59-45-43-52)40-33-26-19-24-31-38-50(55)57-47(8-4)35-28-21-16-13-10-6-2/h47-48H,5-46H2,1-4H3.
What are the key properties of undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate?
undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate has a molecular weight of 851.42 g/mol, XLogP of 14.42, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-yl 8-[(8-octadecan-9-yloxy-8-oxooctyl)-(2-thiomorpholin-4-ylacetyl)amino]octanoate is sourced from PubChem (CID 170771336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).