7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate

C39H77NO5 — CID 176602496

IUPAC7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC(C)C(=O)OCCCCCCC(CC)CC
InChIInChI=1S/C39H77NO5/c1-5-8-9-10-11-18-25-34-44-38(42)29-22-13-12-16-23-30-40(32-33-41)31-24-17-14-20-27-36(4)39(43)45-35-26-19-15-21-28-37(6-2)7-3/h36-37,41H,5-35H2,1-4H3
InChIKeyVNUVFHKWPIGKTJ-UHFFFAOYSA-N
MW640.05 g/mol
LogP10.43
Rot. Bonds35

About 7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate

7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate (PubChem CID 176602496) has the molecular formula C39H77NO5 and a molecular weight of 640.05 g/mol. Its IUPAC name is 7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate.

Molecular Properties

Compound Name7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
PubChem CID176602496
Molecular FormulaC39H77NO5
Molecular Weight640.05 g/mol
Exact Mass639.58
IUPAC Name7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC(C)C(=O)OCCCCCCC(CC)CC
InChIInChI=1S/C39H77NO5/c1-5-8-9-10-11-18-25-34-44-38(42)29-22-13-12-16-23-30-40(32-33-41)31-24-17-14-20-27-36(4)39(43)45-35-26-19-15-21-28-37(6-2)7-3/h36-37,41H,5-35H2,1-4H3
InChIKeyVNUVFHKWPIGKTJ-UHFFFAOYSA-N
XLogP10.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.05
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate with MolForge

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Related Compounds

hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate
CID 176570935
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane
CID 171840807
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302

Frequently Asked Questions

What is the IUPAC name of 7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate?
The IUPAC name of 7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate (CID 176602496) is 7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate.
What is the SMILES notation for 7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate?
The canonical SMILES for 7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC(C)C(=O)OCCCCCCC(CC)CC.
What is the InChIKey of 7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate?
The InChIKey is VNUVFHKWPIGKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO5/c1-5-8-9-10-11-18-25-34-44-38(42)29-22-13-12-16-23-30-40(32-33-41)31-24-17-14-20-27-36(4)39(43)45-35-26-19-15-21-28-37(6-2)7-3/h36-37,41H,5-35H2,1-4H3.
What are the key properties of 7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate?
7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate has a molecular weight of 640.05 g/mol, XLogP of 10.43, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylnonyl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate is sourced from PubChem (CID 176602496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).