undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate

C47H93NO6 — CID 176648341

IUPACundecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCOCC(=O)OC(CCCCCCCC)CCCCCCCC)CCOCCCC
InChIInChI=1S/C47H93NO6/c1-5-9-13-16-19-20-21-24-33-42-53-46(49)36-29-25-30-37-48(39-43-51-40-12-8-4)38-31-26-32-41-52-44-47(50)54-45(34-27-22-17-14-10-6-2)35-28-23-18-15-11-7-3/h45H,5-44H2,1-4H3
InChIKeyPRFSMHDZCPJYAY-UHFFFAOYSA-N
MW768.26 g/mol
LogP13.34
Rot. Bonds45

About undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate

undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate (PubChem CID 176648341) has the molecular formula C47H93NO6 and a molecular weight of 768.26 g/mol. Its IUPAC name is undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate.

Molecular Properties

Compound Nameundecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate
PubChem CID176648341
Molecular FormulaC47H93NO6
Molecular Weight768.26 g/mol
Exact Mass767.70
IUPAC Nameundecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCOCC(=O)OC(CCCCCCCC)CCCCCCCC)CCOCCCC
InChIInChI=1S/C47H93NO6/c1-5-9-13-16-19-20-21-24-33-42-53-46(49)36-29-25-30-37-48(39-43-51-40-12-8-4)38-31-26-32-41-52-44-47(50)54-45(34-27-22-17-14-10-6-2)35-28-23-18-15-11-7-3/h45H,5-44H2,1-4H3
InChIKeyPRFSMHDZCPJYAY-UHFFFAOYSA-N
XLogP13.34
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.26
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate with MolForge

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Related Compounds

undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate
CID 168966476
heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate
CID 172948289
nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
CID 171765069
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
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
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
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
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378

Frequently Asked Questions

What is the IUPAC name of undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate?
The IUPAC name of undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate (CID 176648341) is undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate.
What is the SMILES notation for undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate?
The canonical SMILES for undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCOCC(=O)OC(CCCCCCCC)CCCCCCCC)CCOCCCC.
What is the InChIKey of undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate?
The InChIKey is PRFSMHDZCPJYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93NO6/c1-5-9-13-16-19-20-21-24-33-42-53-46(49)36-29-25-30-37-48(39-43-51-40-12-8-4)38-31-26-32-41-52-44-47(50)54-45(34-27-22-17-14-10-6-2)35-28-23-18-15-11-7-3/h45H,5-44H2,1-4H3.
What are the key properties of undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate?
undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate has a molecular weight of 768.26 g/mol, XLogP of 13.34, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate is sourced from PubChem (CID 176648341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).