6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate

C39H79NO4 — CID 163299517

IUPAC6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)COCCCCCCN(CCCO)CCCCCCOC(=O)C(CCCC)CCCCCC
InChIInChI=1S/C39H79NO4/c1-5-9-13-19-27-37(26-11-7-3)36-43-34-23-17-15-21-30-40(32-25-33-41)31-22-16-18-24-35-44-39(42)38(28-12-8-4)29-20-14-10-6-2/h37-38,41H,5-36H2,1-4H3
InChIKeyLJZUHMBDQIIUOI-UHFFFAOYSA-N
MW626.06 g/mol
LogP10.90
Rot. Bonds36

About 6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate

6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate (PubChem CID 163299517) has the molecular formula C39H79NO4 and a molecular weight of 626.06 g/mol. Its IUPAC name is 6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate.

Molecular Properties

Compound Name6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate
PubChem CID163299517
Molecular FormulaC39H79NO4
Molecular Weight626.06 g/mol
Exact Mass625.60
IUPAC Name6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)COCCCCCCN(CCCO)CCCCCCOC(=O)C(CCCC)CCCCCC
InChIInChI=1S/C39H79NO4/c1-5-9-13-19-27-37(26-11-7-3)36-43-34-23-17-15-21-30-40(32-25-33-41)31-22-16-18-24-35-44-39(42)38(28-12-8-4)29-20-14-10-6-2/h37-38,41H,5-36H2,1-4H3
InChIKeyLJZUHMBDQIIUOI-UHFFFAOYSA-N
XLogP10.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.06
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate with MolForge

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Related Compounds

Dimethyl lauramine isostearate
CID 116863
1,1'-(((3-Hydroxypropyl)imino)di-9,1-nonanediyl) bis(2-butyloctanoate)
CID 129087064
Alc-0315
CID 122666778
Hexyldecyl myristoyl methylaminopropionate
CID 18427131
6-[6-(2-Hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate
CID 164814048
Heptadecan-9-yl 8-[[6-(11-fluoroundecoxy)-6-oxohexyl]-(3-hydroxypropyl)amino]octanoate
CID 169189882
3-Pentyldecyl 7-[5-fluorooxypentyl-[6-(3-hexylundecoxy)-6-oxohexyl]amino]-6-hydroxyheptanoate
CID 171564208
7-[7-Decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-(7-fluoroheptyl)decanoate
CID 176225651
Nonyl 8-[[8-(10-fluoro-2-octyldecoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 176225654
Nonyl 8-[[8-(1-fluoroheptadecan-9-yloxy)-8-oxooctyl]-(3-hydroxypropyl)amino]octanoate
CID 176225661
1-Fluorohexadecan-8-yl 8-[2-hydroxyethyl-[6-(2-methylhexadecan-8-yloxy)-6-oxohexyl]amino]octanoate
CID 176225668
8-[2-Hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]octyl 2-butyl-8-fluorooctanoate
CID 176225672

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate?
The IUPAC name of 6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate (CID 163299517) is 6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate.
What is the SMILES notation for 6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate?
The canonical SMILES for 6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate is CCCCCCC(CCCC)COCCCCCCN(CCCO)CCCCCCOC(=O)C(CCCC)CCCCCC.
What is the InChIKey of 6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate?
The InChIKey is LJZUHMBDQIIUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79NO4/c1-5-9-13-19-27-37(26-11-7-3)36-43-34-23-17-15-21-30-40(32-25-33-41)31-22-16-18-24-35-44-39(42)38(28-12-8-4)29-20-14-10-6-2/h37-38,41H,5-36H2,1-4H3.
What are the key properties of 6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate?
6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate has a molecular weight of 626.06 g/mol, XLogP of 10.90, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate is sourced from PubChem (CID 163299517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).