nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane

C48H97NO5 — CID 171840807

IUPACnonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane
SMILESCCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCCN(CCO)CCCCCCCCC(=O)OC(CC)CCCCCCCC
InChIInChI=1S/C40H79NO5.C8H18/c1-4-7-9-11-17-23-29-37-45-39(43)31-25-19-13-15-21-27-33-41(35-36-42)34-28-22-16-14-20-26-32-40(44)46-38(6-3)30-24-18-12-10-8-5-2;1-3-5-7-8-6-4-2/h38,42H,4-37H2,1-3H3;3-8H2,1-2H3
InChIKeyUXHRQAPRKAZJBQ-UHFFFAOYSA-N
MW768.31 g/mol
LogP14.48
Rot. Bonds42

About nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane

nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane (PubChem CID 171840807) has the molecular formula C48H97NO5 and a molecular weight of 768.31 g/mol. Its IUPAC name is nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane.

Molecular Properties

Compound Namenonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane
PubChem CID171840807
Molecular FormulaC48H97NO5
Molecular Weight768.31 g/mol
Exact Mass767.74
IUPAC Namenonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane
SMILESCCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCCN(CCO)CCCCCCCCC(=O)OC(CC)CCCCCCCC
InChIInChI=1S/C40H79NO5.C8H18/c1-4-7-9-11-17-23-29-37-45-39(43)31-25-19-13-15-21-27-33-41(35-36-42)34-28-22-16-14-20-26-32-40(44)46-38(6-3)30-24-18-12-10-8-5-2;1-3-5-7-8-6-4-2/h38,42H,4-37H2,1-3H3;3-8H2,1-2H3
InChIKeyUXHRQAPRKAZJBQ-UHFFFAOYSA-N
XLogP14.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.31
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane with MolForge

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Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806

Frequently Asked Questions

What is the IUPAC name of nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane?
The IUPAC name of nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane (CID 171840807) is nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane.
What is the SMILES notation for nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane?
The canonical SMILES for nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane is CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCCN(CCO)CCCCCCCCC(=O)OC(CC)CCCCCCCC.
What is the InChIKey of nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane?
The InChIKey is UXHRQAPRKAZJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO5.C8H18/c1-4-7-9-11-17-23-29-37-45-39(43)31-25-19-13-15-21-27-33-41(35-36-42)34-28-22-16-14-20-26-32-40(44)46-38(6-3)30-24-18-12-10-8-5-2;1-3-5-7-8-6-4-2/h38,42H,4-37H2,1-3H3;3-8H2,1-2H3.
What are the key properties of nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane?
nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane has a molecular weight of 768.31 g/mol, XLogP of 14.48, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane is sourced from PubChem (CID 171840807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).