2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate

C34H68N2O5 — CID 164717373

IUPAC2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCCC(CCCC)OC(=O)OCCN(CCN(CC)CC)C(C)C
InChIInChI=1S/C34H68N2O5/c1-8-13-16-17-21-31(20-14-9-2)29-40-33(37)24-19-18-23-32(22-15-10-3)41-34(38)39-28-27-36(30(6)7)26-25-35(11-4)12-5/h30-32H,8-29H2,1-7H3
InChIKeyIZEVDNXSAREEEE-UHFFFAOYSA-N
MW584.93 g/mol
LogP8.63
Rot. Bonds28

About 2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate

2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate (PubChem CID 164717373) has the molecular formula C34H68N2O5 and a molecular weight of 584.93 g/mol. Its IUPAC name is 2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate.

Molecular Properties

Compound Name2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate
PubChem CID164717373
Molecular FormulaC34H68N2O5
Molecular Weight584.93 g/mol
Exact Mass584.51
IUPAC Name2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate
SMILESCCCCCCC(CCCC)COC(=O)CCCCC(CCCC)OC(=O)OCCN(CCN(CC)CC)C(C)C
InChIInChI=1S/C34H68N2O5/c1-8-13-16-17-21-31(20-14-9-2)29-40-33(37)24-19-18-23-32(22-15-10-3)41-34(38)39-28-27-36(30(6)7)26-25-35(11-4)12-5/h30-32H,8-29H2,1-7H3
InChIKeyIZEVDNXSAREEEE-UHFFFAOYSA-N
XLogP8.63
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
CID 153372689
2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420928
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-pentylheptyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420927
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-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-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate
CID 153372673
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-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate
CID 177165232
diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate
CID 166099225

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate?
The IUPAC name of 2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate (CID 164717373) is 2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate.
What is the SMILES notation for 2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate?
The canonical SMILES for 2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate is CCCCCCC(CCCC)COC(=O)CCCCC(CCCC)OC(=O)OCCN(CCN(CC)CC)C(C)C.
What is the InChIKey of 2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate?
The InChIKey is IZEVDNXSAREEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N2O5/c1-8-13-16-17-21-31(20-14-9-2)29-40-33(37)24-19-18-23-32(22-15-10-3)41-34(38)39-28-27-36(30(6)7)26-25-35(11-4)12-5/h30-32H,8-29H2,1-7H3.
What are the key properties of 2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate?
2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate has a molecular weight of 584.93 g/mol, XLogP of 8.63, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate is sourced from PubChem (CID 164717373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).