nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate

C48H93NO5 — CID 176602594

IUPACnonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCO)CCCCC1(CCC(=O)OC(CCCCCCCC)CCCCCCCC)CC1
InChIInChI=1S/C48H93NO5/c1-4-7-10-13-16-22-31-44-53-46(51)34-25-20-17-21-27-40-49(42-29-30-43-50)41-28-26-36-48(38-39-48)37-35-47(52)54-45(32-23-18-14-11-8-5-2)33-24-19-15-12-9-6-3/h45,50H,4-44H2,1-3H3
InChIKeySADJYAVGKOYCGF-UHFFFAOYSA-N
MW764.27 g/mol
LogP13.84
Rot. Bonds43

About nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate

nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate (PubChem CID 176602594) has the molecular formula C48H93NO5 and a molecular weight of 764.27 g/mol. Its IUPAC name is nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate
PubChem CID176602594
Molecular FormulaC48H93NO5
Molecular Weight764.27 g/mol
Exact Mass763.71
IUPAC Namenonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCO)CCCCC1(CCC(=O)OC(CCCCCCCC)CCCCCCCC)CC1
InChIInChI=1S/C48H93NO5/c1-4-7-10-13-16-22-31-44-53-46(51)34-25-20-17-21-27-40-49(42-29-30-43-50)41-28-26-36-48(38-39-48)37-35-47(52)54-45(32-23-18-14-11-8-5-2)33-24-19-15-12-9-6-3/h45,50H,4-44H2,1-3H3
InChIKeySADJYAVGKOYCGF-UHFFFAOYSA-N
XLogP13.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.27
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate with MolForge

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Related Compounds

nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate
CID 176602660
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 170672526
2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate
CID 176602340
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
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-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate?
The IUPAC name of nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate (CID 176602594) is nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate?
The canonical SMILES for nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCO)CCCCC1(CCC(=O)OC(CCCCCCCC)CCCCCCCC)CC1.
What is the InChIKey of nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate?
The InChIKey is SADJYAVGKOYCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93NO5/c1-4-7-10-13-16-22-31-44-53-46(51)34-25-20-17-21-27-40-49(42-29-30-43-50)41-28-26-36-48(38-39-48)37-35-47(52)54-45(32-23-18-14-11-8-5-2)33-24-19-15-12-9-6-3/h45,50H,4-44H2,1-3H3.
What are the key properties of nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate?
nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate has a molecular weight of 764.27 g/mol, XLogP of 13.84, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate is sourced from PubChem (CID 176602594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).