hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate

C41H83NO3 — CID 170756745

IUPAChexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
SMILESCCCCCCCCC(CCCCCCCC)CCCCCCCN(CCO)CCCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C41H83NO3/c1-4-7-10-13-18-24-31-40(32-25-19-14-11-8-5-2)33-26-20-17-23-29-36-42(37-38-43)35-28-22-16-15-21-27-34-41(44)45-39-30-12-9-6-3/h40,43H,4-39H2,1-3H3
InChIKeyREWRZCMYBRFGLQ-UHFFFAOYSA-N
MW638.12 g/mol
LogP12.59
Rot. Bonds38

About hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate

hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate (PubChem CID 170756745) has the molecular formula C41H83NO3 and a molecular weight of 638.12 g/mol. Its IUPAC name is hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate.

Molecular Properties

Compound Namehexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
PubChem CID170756745
Molecular FormulaC41H83NO3
Molecular Weight638.12 g/mol
Exact Mass637.64
IUPAC Namehexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
SMILESCCCCCCCCC(CCCCCCCC)CCCCCCCN(CCO)CCCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C41H83NO3/c1-4-7-10-13-18-24-31-40(32-25-19-14-11-8-5-2)33-26-20-17-23-29-36-42(37-38-43)35-28-22-16-15-21-27-34-41(44)45-39-30-12-9-6-3/h40,43H,4-39H2,1-3H3
InChIKeyREWRZCMYBRFGLQ-UHFFFAOYSA-N
XLogP12.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.12
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate
CID 176602453
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365

Frequently Asked Questions

What is the IUPAC name of hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate?
The IUPAC name of hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate (CID 170756745) is hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate.
What is the SMILES notation for hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate?
The canonical SMILES for hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate is CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCO)CCCCCCCCC(=O)OCCCCCC.
What is the InChIKey of hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate?
The InChIKey is REWRZCMYBRFGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83NO3/c1-4-7-10-13-18-24-31-40(32-25-19-14-11-8-5-2)33-26-20-17-23-29-36-42(37-38-43)35-28-22-16-15-21-27-34-41(44)45-39-30-12-9-6-3/h40,43H,4-39H2,1-3H3.
What are the key properties of hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate?
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate has a molecular weight of 638.12 g/mol, XLogP of 12.59, 38 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate is sourced from PubChem (CID 170756745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).