undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate

C44H83NO7 — CID 178070177

IUPACundecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCC(=O)OCCC(OCCC1CCCCC1)OCCC1CCCCC1
InChIInChI=1S/C44H83NO7/c1-2-3-4-5-6-7-8-9-22-36-49-42(47)27-18-12-20-32-45(34-35-46)33-21-13-19-28-43(48)50-39-31-44(51-37-29-40-23-14-10-15-24-40)52-38-30-41-25-16-11-17-26-41/h40-41,44,46H,2-39H2,1H3
InChIKeyYPZAKQIWUUBJFI-UHFFFAOYSA-N
MW738.15 g/mol
LogP10.71
Rot. Bonds35

About undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate

undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate (PubChem CID 178070177) has the molecular formula C44H83NO7 and a molecular weight of 738.15 g/mol. Its IUPAC name is undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Nameundecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
PubChem CID178070177
Molecular FormulaC44H83NO7
Molecular Weight738.15 g/mol
Exact Mass737.62
IUPAC Nameundecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCC(=O)OCCC(OCCC1CCCCC1)OCCC1CCCCC1
InChIInChI=1S/C44H83NO7/c1-2-3-4-5-6-7-8-9-22-36-49-42(47)27-18-12-20-32-45(34-35-46)33-21-13-19-28-43(48)50-39-31-44(51-37-29-40-23-14-10-15-24-40)52-38-30-41-25-16-11-17-26-41/h40-41,44,46H,2-39H2,1H3
InChIKeyYPZAKQIWUUBJFI-UHFFFAOYSA-N
XLogP10.71
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.15
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate with MolForge

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Related Compounds

10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
cyclopentadecyl 8-[2-hydroxyethyl-(6-nonoxy-6-oxohexyl)amino]octanoate
CID 166560277
hexyl 8-[(8-cyclopentadecyloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278476
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278487
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 178070143
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999

Frequently Asked Questions

What is the IUPAC name of undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate (CID 178070177) is undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCC(=O)OCCC(OCCC1CCCCC1)OCCC1CCCCC1.
What is the InChIKey of undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
The InChIKey is YPZAKQIWUUBJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83NO7/c1-2-3-4-5-6-7-8-9-22-36-49-42(47)27-18-12-20-32-45(34-35-46)33-21-13-19-28-43(48)50-39-31-44(51-37-29-40-23-14-10-15-24-40)52-38-30-41-25-16-11-17-26-41/h40-41,44,46H,2-39H2,1H3.
What are the key properties of undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate has a molecular weight of 738.15 g/mol, XLogP of 10.71, 35 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 178070177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).