nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate

C39H79NO3 — CID 153367784

IUPACnonyl 4-[8-(2-octyldecoxy)octylamino]butanoate
SMILESCCCCCCCCCOC(=O)CCCNCCCCCCCCOCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C39H79NO3/c1-4-7-10-13-17-23-28-36-43-39(41)32-29-34-40-33-26-21-16-18-22-27-35-42-37-38(30-24-19-14-11-8-5-2)31-25-20-15-12-9-6-3/h38,40H,4-37H2,1-3H3
InChIKeyTZPMQPJPMQNBCR-UHFFFAOYSA-N
MW610.07 g/mol
LogP12.12
Rot. Bonds37

About nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate

nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate (PubChem CID 153367784) has the molecular formula C39H79NO3 and a molecular weight of 610.07 g/mol. Its IUPAC name is nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate.

Molecular Properties

Compound Namenonyl 4-[8-(2-octyldecoxy)octylamino]butanoate
PubChem CID153367784
Molecular FormulaC39H79NO3
Molecular Weight610.07 g/mol
Exact Mass609.61
IUPAC Namenonyl 4-[8-(2-octyldecoxy)octylamino]butanoate
SMILESCCCCCCCCCOC(=O)CCCNCCCCCCCCOCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C39H79NO3/c1-4-7-10-13-17-23-28-36-43-39(41)32-29-34-40-33-26-21-16-18-22-27-35-42-37-38(30-24-19-14-11-8-5-2)31-25-20-15-12-9-6-3/h38,40H,4-37H2,1-3H3
InChIKeyTZPMQPJPMQNBCR-UHFFFAOYSA-N
XLogP12.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.07
LogP ≤ 512.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate
CID 168892165
nonyl 4-(nonylamino)butanoate
CID 142432007
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
[11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate
CID 90211879
heptyl 4-(6-aminohexylamino)butanoate
CID 175415497
2-octyldecyl 7-(2-hydroxyethylamino)heptanoate
CID 169317647
2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469457
2-hexyldecyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470321
2-butyloctyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470052
2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469904
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116

Frequently Asked Questions

What is the IUPAC name of nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate?
The IUPAC name of nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate (CID 153367784) is nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate.
What is the SMILES notation for nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate?
The canonical SMILES for nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate is CCCCCCCCCOC(=O)CCCNCCCCCCCCOCC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate?
The InChIKey is TZPMQPJPMQNBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79NO3/c1-4-7-10-13-17-23-28-36-43-39(41)32-29-34-40-33-26-21-16-18-22-27-35-42-37-38(30-24-19-14-11-8-5-2)31-25-20-15-12-9-6-3/h38,40H,4-37H2,1-3H3.
What are the key properties of nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate?
nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate has a molecular weight of 610.07 g/mol, XLogP of 12.12, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate is sourced from PubChem (CID 153367784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).