2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate

C40H80N2O6 — CID 175420928

IUPAC2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCCC(CCCCCC)OC(=O)OCCN(CCO)CCN(CC)CC
InChIInChI=1S/C40H80N2O6/c1-6-11-14-21-26-37(25-13-8-3)36-47-39(44)29-24-20-18-16-17-19-23-28-38(27-22-15-12-7-2)48-40(45)46-35-33-42(32-34-43)31-30-41(9-4)10-5/h37-38,43H,6-36H2,1-5H3
InChIKeyWDROKLWUHGROKZ-UHFFFAOYSA-N
MW685.09 g/mol
LogP9.95
Rot. Bonds36

About 2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate

2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate (PubChem CID 175420928) has the molecular formula C40H80N2O6 and a molecular weight of 685.09 g/mol. Its IUPAC name is 2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate.

Molecular Properties

Compound Name2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
PubChem CID175420928
Molecular FormulaC40H80N2O6
Molecular Weight685.09 g/mol
Exact Mass684.60
IUPAC Name2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCCC(CCCCCC)OC(=O)OCCN(CCO)CCN(CC)CC
InChIInChI=1S/C40H80N2O6/c1-6-11-14-21-26-37(25-13-8-3)36-47-39(44)29-24-20-18-16-17-19-23-28-38(27-22-15-12-7-2)48-40(45)46-35-33-42(32-34-43)31-30-41(9-4)10-5/h37-38,43H,6-36H2,1-5H3
InChIKeyWDROKLWUHGROKZ-UHFFFAOYSA-N
XLogP9.95
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.09
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-pentylheptyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420927
2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 164717377
2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid
CID 162111681
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240
2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid
CID 165018686
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
CID 153372689
2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 162093456
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-propylamino]ethoxycarbonyloxy]hexadecanoate;nonan-2-one
CID 161337439
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate
CID 153372673
2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate
CID 164717373
10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]pentadecanoic acid
CID 174191624
2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate
CID 177165232

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate?
The IUPAC name of 2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate (CID 175420928) is 2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate.
What is the SMILES notation for 2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate?
The canonical SMILES for 2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate is CCCCCCC(CCCC)COC(=O)CCCCCCCCCC(CCCCCC)OC(=O)OCCN(CCO)CCN(CC)CC.
What is the InChIKey of 2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate?
The InChIKey is WDROKLWUHGROKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N2O6/c1-6-11-14-21-26-37(25-13-8-3)36-47-39(44)29-24-20-18-16-17-19-23-28-38(27-22-15-12-7-2)48-40(45)46-35-33-42(32-34-43)31-30-41(9-4)10-5/h37-38,43H,6-36H2,1-5H3.
What are the key properties of 2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate?
2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate has a molecular weight of 685.09 g/mol, XLogP of 9.95, 36 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate is sourced from PubChem (CID 175420928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).