undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate

C45H89NO5 — CID 163297066

IUPACundecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCCN(CCCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H89NO5/c1-4-7-10-13-16-17-18-25-32-42-50-44(48)36-28-21-23-30-38-46(40-33-41-47)39-31-24-22-29-37-45(49)51-43(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h43,47H,4-42H2,1-3H3
InChIKeyBGIFOXYDYRLIKU-UHFFFAOYSA-N
MW724.21 g/mol
LogP13.06
Rot. Bonds42

About undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate

undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate (PubChem CID 163297066) has the molecular formula C45H89NO5 and a molecular weight of 724.21 g/mol. Its IUPAC name is undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate.

Molecular Properties

Compound Nameundecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
PubChem CID163297066
Molecular FormulaC45H89NO5
Molecular Weight724.21 g/mol
Exact Mass723.67
IUPAC Nameundecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCCN(CCCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H89NO5/c1-4-7-10-13-16-17-18-25-32-42-50-44(48)36-28-21-23-30-38-46(40-33-41-47)39-31-24-22-29-37-45(49)51-43(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h43,47H,4-42H2,1-3H3
InChIKeyBGIFOXYDYRLIKU-UHFFFAOYSA-N
XLogP13.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.21
LogP ≤ 513.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate with MolForge

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Related Compounds

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
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
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

Frequently Asked Questions

What is the IUPAC name of undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate?
The IUPAC name of undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate (CID 163297066) is undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate.
What is the SMILES notation for undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate?
The canonical SMILES for undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate is CCCCCCCCCCCOC(=O)CCCCCCN(CCCO)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate?
The InChIKey is BGIFOXYDYRLIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO5/c1-4-7-10-13-16-17-18-25-32-42-50-44(48)36-28-21-23-30-38-46(40-33-41-47)39-31-24-22-29-37-45(49)51-43(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h43,47H,4-42H2,1-3H3.
What are the key properties of undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate?
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate has a molecular weight of 724.21 g/mol, XLogP of 13.06, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate is sourced from PubChem (CID 163297066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).