2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate

C21H41NO6 — CID 118440290

IUPAC2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate
SMILESCCCCO[C@@H](O)CCCCCOC(=O)N(CC)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C21H41NO6/c1-6-9-15-26-18(23)13-11-10-12-16-28-20(25)22(8-3)14-17-27-19(24)21(4,5)7-2/h18,23H,6-17H2,1-5H3/t18-/m1/s1
InChIKeyWVQXMYQTFAJHGV-GOSISDBHSA-N
MW403.56 g/mol
LogP4.12
Rot. Bonds16

About 2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate

2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate (PubChem CID 118440290) has the molecular formula C21H41NO6 and a molecular weight of 403.56 g/mol. Its IUPAC name is 2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate
PubChem CID118440290
Molecular FormulaC21H41NO6
Molecular Weight403.56 g/mol
Exact Mass403.29
IUPAC Name2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate
SMILESCCCCO[C@@H](O)CCCCCOC(=O)N(CC)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C21H41NO6/c1-6-9-15-26-18(23)13-11-10-12-16-28-20(25)22(8-3)14-17-27-19(24)21(4,5)7-2/h18,23H,6-17H2,1-5H3/t18-/m1/s1
InChIKeyWVQXMYQTFAJHGV-GOSISDBHSA-N
XLogP4.12
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tridecyl 2,2-dimethylbutanoate
CID 59651442
pentyl 2,2-dimethylbutanoate
CID 59940538
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate
CID 90710467
tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid
CID 160773015
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium
CID 89417506
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate (CID 118440290) is 2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate is CCCCO[C@@H](O)CCCCCOC(=O)N(CC)CCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate?
The InChIKey is WVQXMYQTFAJHGV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H41NO6/c1-6-9-15-26-18(23)13-11-10-12-16-28-20(25)22(8-3)14-17-27-19(24)21(4,5)7-2/h18,23H,6-17H2,1-5H3/t18-/m1/s1.
What are the key properties of 2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate?
2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate has a molecular weight of 403.56 g/mol, XLogP of 4.12, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R)-6-butoxy-6-hydroxyhexoxy]carbonyl-ethylamino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 118440290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).