undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate

C41H83NO5 — CID 178081068

IUPACundecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCO)CCCCCOC(O)CCC(CCCCCC)CCCCCC
InChIInChI=1S/C41H83NO5/c1-4-7-10-13-14-15-16-17-25-37-46-40(44)30-22-18-23-33-42(35-27-36-43)34-24-19-26-38-47-41(45)32-31-39(28-20-11-8-5-2)29-21-12-9-6-3/h39,41,43,45H,4-38H2,1-3H3
InChIKeyWBNIAIAMULTBRI-UHFFFAOYSA-N
MW670.12 g/mol
LogP11.15
Rot. Bonds39

About undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate

undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate (PubChem CID 178081068) has the molecular formula C41H83NO5 and a molecular weight of 670.12 g/mol. Its IUPAC name is undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate.

Molecular Properties

Compound Nameundecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate
PubChem CID178081068
Molecular FormulaC41H83NO5
Molecular Weight670.12 g/mol
Exact Mass669.63
IUPAC Nameundecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCO)CCCCCOC(O)CCC(CCCCCC)CCCCCC
InChIInChI=1S/C41H83NO5/c1-4-7-10-13-14-15-16-17-25-37-46-40(44)30-22-18-23-33-42(35-27-36-43)34-24-19-26-38-47-41(45)32-31-39(28-20-11-8-5-2)29-21-12-9-6-3/h39,41,43,45H,4-38H2,1-3H3
InChIKeyWBNIAIAMULTBRI-UHFFFAOYSA-N
XLogP11.15
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.12
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
CID 134560984
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
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
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156

Frequently Asked Questions

What is the IUPAC name of undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate?
The IUPAC name of undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate (CID 178081068) is undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate.
What is the SMILES notation for undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate?
The canonical SMILES for undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCO)CCCCCOC(O)CCC(CCCCCC)CCCCCC.
What is the InChIKey of undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate?
The InChIKey is WBNIAIAMULTBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83NO5/c1-4-7-10-13-14-15-16-17-25-37-46-40(44)30-22-18-23-33-42(35-27-36-43)34-24-19-26-38-47-41(45)32-31-39(28-20-11-8-5-2)29-21-12-9-6-3/h39,41,43,45H,4-38H2,1-3H3.
What are the key properties of undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate?
undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate has a molecular weight of 670.12 g/mol, XLogP of 11.15, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate is sourced from PubChem (CID 178081068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).