dodecyl tridecanoate;N-octyloctan-1-amine

C41H85NO2 — CID 88604290

IUPACdodecyl tridecanoate;N-octyloctan-1-amine
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC.CCCCCCCCNCCCCCCCC
InChIInChI=1S/C25H50O2.C16H35N/c1-3-5-7-9-11-13-15-17-19-21-23-25(26)27-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-24H2,1-2H3;17H,3-16H2,1-2H3
InChIKeyZUMJVOIOZFNTIQ-UHFFFAOYSA-N
MW624.14 g/mol
LogP14.06
Rot. Bonds36

About dodecyl tridecanoate;N-octyloctan-1-amine

dodecyl tridecanoate;N-octyloctan-1-amine (PubChem CID 88604290) has the molecular formula C41H85NO2 and a molecular weight of 624.14 g/mol. Its IUPAC name is dodecyl tridecanoate;N-octyloctan-1-amine.

Molecular Properties

Compound Namedodecyl tridecanoate;N-octyloctan-1-amine
PubChem CID88604290
Molecular FormulaC41H85NO2
Molecular Weight624.14 g/mol
Exact Mass623.66
IUPAC Namedodecyl tridecanoate;N-octyloctan-1-amine
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC.CCCCCCCCNCCCCCCCC
InChIInChI=1S/C25H50O2.C16H35N/c1-3-5-7-9-11-13-15-17-19-21-23-25(26)27-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-24H2,1-2H3;17H,3-16H2,1-2H3
InChIKeyZUMJVOIOZFNTIQ-UHFFFAOYSA-N
XLogP14.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.14
LogP ≤ 514.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonyl 4-(nonylamino)butanoate
CID 142432007
8-[(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151935733
undecyl 6-(3-hydroxypropylamino)hexanoate
CID 164552790
pentyl 9-(3-hydroxypropylamino)nonanoate
CID 171836826
nonyl 10-(3-hydroxypropylamino)decanoate
CID 164552702
heptyl 6-(2-hydroxyethylamino)hexanoate
CID 129286369
dodecyl 6-(5-aminopentylamino)hexanoate
CID 58105631
pentyl 9-(4-hydroxybutylamino)nonanoate
CID 171836775
nonyl 8-(2-hydroxyethylamino)octanoate
CID 126697653
nonyl 9-(2-hydroxyethylamino)nonanoate
CID 164552720
heptyl 4-(6-aminohexylamino)butanoate
CID 175415497
2-(2-nonanoyloxyethylamino)ethyl nonanoate
CID 101278322

Frequently Asked Questions

What is the IUPAC name of dodecyl tridecanoate;N-octyloctan-1-amine?
The IUPAC name of dodecyl tridecanoate;N-octyloctan-1-amine (CID 88604290) is dodecyl tridecanoate;N-octyloctan-1-amine.
What is the SMILES notation for dodecyl tridecanoate;N-octyloctan-1-amine?
The canonical SMILES for dodecyl tridecanoate;N-octyloctan-1-amine is CCCCCCCCCCCCOC(=O)CCCCCCCCCCCC.CCCCCCCCNCCCCCCCC.
What is the InChIKey of dodecyl tridecanoate;N-octyloctan-1-amine?
The InChIKey is ZUMJVOIOZFNTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2.C16H35N/c1-3-5-7-9-11-13-15-17-19-21-23-25(26)27-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-24H2,1-2H3;17H,3-16H2,1-2H3.
What are the key properties of dodecyl tridecanoate;N-octyloctan-1-amine?
dodecyl tridecanoate;N-octyloctan-1-amine has a molecular weight of 624.14 g/mol, XLogP of 14.06, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl tridecanoate;N-octyloctan-1-amine is sourced from PubChem (CID 88604290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).