undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate

C38H75NO5 — CID 155239362

IUPACundecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCN(CCO)CCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C38H75NO5/c1-5-9-12-15-18-21-26-35(8-4)43-37(41)29-24-31-39(33-34-40)32-25-30-38(42)44-36(27-22-19-16-13-10-6-2)28-23-20-17-14-11-7-3/h35-36,40H,5-34H2,1-4H3
InChIKeyPROZTZMNMYIMFK-UHFFFAOYSA-N
MW626.02 g/mol
LogP10.33
Rot. Bonds34

About undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate

undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate (PubChem CID 155239362) has the molecular formula C38H75NO5 and a molecular weight of 626.02 g/mol. Its IUPAC name is undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate.

Molecular Properties

Compound Nameundecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
PubChem CID155239362
Molecular FormulaC38H75NO5
Molecular Weight626.02 g/mol
Exact Mass625.56
IUPAC Nameundecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCN(CCO)CCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C38H75NO5/c1-5-9-12-15-18-21-26-35(8-4)43-37(41)29-24-31-39(33-34-40)32-25-30-38(42)44-36(27-22-19-16-13-10-6-2)28-23-20-17-14-11-7-3/h35-36,40H,5-34H2,1-4H3
InChIKeyPROZTZMNMYIMFK-UHFFFAOYSA-N
XLogP10.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.02
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate
CID 166923274
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 167362028
nonyl 9-[2-hydroxyethyl-(9-oxo-9-undecan-3-yloxynonyl)amino]nonanoate;octane
CID 171840807

Frequently Asked Questions

What is the IUPAC name of undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate?
The IUPAC name of undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate (CID 155239362) is undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate.
What is the SMILES notation for undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate?
The canonical SMILES for undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate is CCCCCCCCC(CC)OC(=O)CCCN(CCO)CCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate?
The InChIKey is PROZTZMNMYIMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO5/c1-5-9-12-15-18-21-26-35(8-4)43-37(41)29-24-31-39(33-34-40)32-25-30-38(42)44-36(27-22-19-16-13-10-6-2)28-23-20-17-14-11-7-3/h35-36,40H,5-34H2,1-4H3.
What are the key properties of undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate?
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate has a molecular weight of 626.02 g/mol, XLogP of 10.33, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate is sourced from PubChem (CID 155239362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).