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'}

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Related Compounds

6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 155599657
4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate
CID 166805439
12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate
CID 170760608
6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 164551963
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343

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).