nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate

C36H71NO5 — CID 167362028

IUPACnonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
SMILESCCCCCCCCCOC(=O)CCCN(CCO)CCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C36H71NO5/c1-4-7-10-13-16-19-22-33-41-35(39)27-23-29-37(31-32-38)30-24-28-36(40)42-34(25-20-17-14-11-8-5-2)26-21-18-15-12-9-6-3/h34,38H,4-33H2,1-3H3
InChIKeyZDYMKAHIQLANJU-UHFFFAOYSA-N
MW597.97 g/mol
LogP9.55
Rot. Bonds33

About nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate

nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate (PubChem CID 167362028) has the molecular formula C36H71NO5 and a molecular weight of 597.97 g/mol. Its IUPAC name is nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate.

Molecular Properties

Compound Namenonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
PubChem CID167362028
Molecular FormulaC36H71NO5
Molecular Weight597.97 g/mol
Exact Mass597.53
IUPAC Namenonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
SMILESCCCCCCCCCOC(=O)CCCN(CCO)CCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C36H71NO5/c1-4-7-10-13-16-19-22-33-41-35(39)27-23-29-37(31-32-38)30-24-28-36(40)42-34(25-20-17-14-11-8-5-2)26-21-18-15-12-9-6-3/h34,38H,4-33H2,1-3H3
InChIKeyZDYMKAHIQLANJU-UHFFFAOYSA-N
XLogP9.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.97
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate with MolForge

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Related Compounds

pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
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
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

Frequently Asked Questions

What is the IUPAC name of nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate?
The IUPAC name of nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate (CID 167362028) is nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate.
What is the SMILES notation for nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate?
The canonical SMILES for nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate is CCCCCCCCCOC(=O)CCCN(CCO)CCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate?
The InChIKey is ZDYMKAHIQLANJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO5/c1-4-7-10-13-16-19-22-33-41-35(39)27-23-29-37(31-32-38)30-24-28-36(40)42-34(25-20-17-14-11-8-5-2)26-21-18-15-12-9-6-3/h34,38H,4-33H2,1-3H3.
What are the key properties of nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate?
nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate has a molecular weight of 597.97 g/mol, XLogP of 9.55, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate is sourced from PubChem (CID 167362028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).