decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate

C44H89NO3 — CID 153370669

IUPACdecan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate
SMILESCCCCCCCCC(C)OC(=O)CCCCCCCNCCCCCCCCCOC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H89NO3/c1-5-8-11-14-21-28-35-42(4)48-44(46)38-31-24-20-26-33-40-45-39-32-25-18-17-19-27-34-41-47-43(36-29-22-15-12-9-6-2)37-30-23-16-13-10-7-3/h42-43,45H,5-41H2,1-4H3
InChIKeyMRDZDJCJYSHKQR-UHFFFAOYSA-N
MW680.20 g/mol
LogP14.22
Rot. Bonds41

About decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate

decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate (PubChem CID 153370669) has the molecular formula C44H89NO3 and a molecular weight of 680.20 g/mol. Its IUPAC name is decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate.

Molecular Properties

Compound Namedecan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate
PubChem CID153370669
Molecular FormulaC44H89NO3
Molecular Weight680.20 g/mol
Exact Mass679.68
IUPAC Namedecan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate
SMILESCCCCCCCCC(C)OC(=O)CCCCCCCNCCCCCCCCCOC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H89NO3/c1-5-8-11-14-21-28-35-42(4)48-44(46)38-31-24-20-26-33-40-45-39-32-25-18-17-19-27-34-41-47-43(36-29-22-15-12-9-6-2)37-30-23-16-13-10-7-3/h42-43,45H,5-41H2,1-4H3
InChIKeyMRDZDJCJYSHKQR-UHFFFAOYSA-N
XLogP14.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.20
LogP ≤ 514.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decan-2-yl 8-(2-hydroxyethylamino)octanoate
CID 140916939
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
heptadecan-2-yl tetradecanoate
CID 54293612
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
dioctan-2-yl pentanedioate
CID 71404705
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482

Frequently Asked Questions

What is the IUPAC name of decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate?
The IUPAC name of decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate (CID 153370669) is decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate.
What is the SMILES notation for decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate?
The canonical SMILES for decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate is CCCCCCCCC(C)OC(=O)CCCCCCCNCCCCCCCCCOC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate?
The InChIKey is MRDZDJCJYSHKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89NO3/c1-5-8-11-14-21-28-35-42(4)48-44(46)38-31-24-20-26-33-40-45-39-32-25-18-17-19-27-34-41-47-43(36-29-22-15-12-9-6-2)37-30-23-16-13-10-7-3/h42-43,45H,5-41H2,1-4H3.
What are the key properties of decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate?
decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate has a molecular weight of 680.20 g/mol, XLogP of 14.22, 41 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate is sourced from PubChem (CID 153370669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).