2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid

C42H83NO4 — CID 162786346

IUPAC2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid
SMILESCCCCCCCCCOC(=O)CCCCCCCNCCCCCCC(C(=O)O)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C42H83NO4/c1-4-7-10-13-16-24-31-38-47-41(44)35-28-20-17-22-29-36-43-37-30-23-21-27-34-40(42(45)46)39(32-25-18-14-11-8-5-2)33-26-19-15-12-9-6-3/h39-40,43H,4-38H2,1-3H3,(H,45,46)
InChIKeyYNHMJSNKHJFPMG-UHFFFAOYSA-N
MW666.13 g/mol
LogP12.98
Rot. Bonds39

About 2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid

2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid (PubChem CID 162786346) has the molecular formula C42H83NO4 and a molecular weight of 666.13 g/mol. Its IUPAC name is 2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid.

Molecular Properties

Compound Name2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid
PubChem CID162786346
Molecular FormulaC42H83NO4
Molecular Weight666.13 g/mol
Exact Mass665.63
IUPAC Name2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid
SMILESCCCCCCCCCOC(=O)CCCCCCCNCCCCCCC(C(=O)O)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C42H83NO4/c1-4-7-10-13-16-24-31-38-47-41(44)35-28-20-17-22-29-36-43-37-30-23-21-27-34-40(42(45)46)39(32-25-18-14-11-8-5-2)33-26-19-15-12-9-6-3/h39-40,43H,4-38H2,1-3H3,(H,45,46)
InChIKeyYNHMJSNKHJFPMG-UHFFFAOYSA-N
XLogP12.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.13
LogP ≤ 512.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
8-[(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151935733
nonyl 4-(nonylamino)butanoate
CID 142432007
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate
CID 168892165
nonyl 10-(3-hydroxypropylamino)decanoate
CID 164552702
undecyl 6-(3-hydroxypropylamino)hexanoate
CID 164552790
pentyl 9-(3-hydroxypropylamino)nonanoate
CID 171836826
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid?
The IUPAC name of 2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid (CID 162786346) is 2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid.
What is the SMILES notation for 2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid?
The canonical SMILES for 2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid is CCCCCCCCCOC(=O)CCCCCCCNCCCCCCC(C(=O)O)C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid?
The InChIKey is YNHMJSNKHJFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO4/c1-4-7-10-13-16-24-31-38-47-41(44)35-28-20-17-22-29-36-43-37-30-23-21-27-34-40(42(45)46)39(32-25-18-14-11-8-5-2)33-26-19-15-12-9-6-3/h39-40,43H,4-38H2,1-3H3,(H,45,46).
What are the key properties of 2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid?
2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid has a molecular weight of 666.13 g/mol, XLogP of 12.98, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid is sourced from PubChem (CID 162786346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).