dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate

C44H87NO4 — CID 142431584

IUPACdodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
SMILESCCCCCCCCC(CCC)OC(=O)CCCCCN(CCC)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO4/c1-6-11-14-17-20-25-33-41(32-9-4)48-43(46)36-28-23-30-39-45(38-10-5)40-31-24-29-37-44(47)49-42(34-26-21-18-15-12-7-2)35-27-22-19-16-13-8-3/h41-42H,6-40H2,1-5H3
InChIKeyNZXRUBMAAFUCPE-UHFFFAOYSA-N
MW694.18 g/mol
LogP13.69
Rot. Bonds39

About dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate

dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate (PubChem CID 142431584) has the molecular formula C44H87NO4 and a molecular weight of 694.18 g/mol. Its IUPAC name is dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate.

Molecular Properties

Compound Namedodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
PubChem CID142431584
Molecular FormulaC44H87NO4
Molecular Weight694.18 g/mol
Exact Mass693.66
IUPAC Namedodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
SMILESCCCCCCCCC(CCC)OC(=O)CCCCCN(CCC)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO4/c1-6-11-14-17-20-25-33-41(32-9-4)48-43(46)36-28-23-30-39-45(38-10-5)40-31-24-29-37-44(47)49-42(34-26-21-18-15-12-7-2)35-27-22-19-16-13-8-3/h41-42H,6-40H2,1-5H3
InChIKeyNZXRUBMAAFUCPE-UHFFFAOYSA-N
XLogP13.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.18
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate with MolForge

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Related Compounds

undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate
CID 166923274
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
tridecan-4-yl 6-bromohexanoate
CID 534934
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718

Frequently Asked Questions

What is the IUPAC name of dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate?
The IUPAC name of dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate (CID 142431584) is dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate.
What is the SMILES notation for dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate?
The canonical SMILES for dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate is CCCCCCCCC(CCC)OC(=O)CCCCCN(CCC)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate?
The InChIKey is NZXRUBMAAFUCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO4/c1-6-11-14-17-20-25-33-41(32-9-4)48-43(46)36-28-23-30-39-45(38-10-5)40-31-24-29-37-44(47)49-42(34-26-21-18-15-12-7-2)35-27-22-19-16-13-8-3/h41-42H,6-40H2,1-5H3.
What are the key properties of dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate?
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate has a molecular weight of 694.18 g/mol, XLogP of 13.69, 39 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate is sourced from PubChem (CID 142431584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).