2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate

C26H49NO6 — CID 58882718

IUPAC2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate
SMILESCC(C)C(C)C(=O)OCCN(CCOC(=O)C(C)C(C)(C)C)CCOC(=O)C(C)C(C)(C)C
InChIInChI=1S/C26H49NO6/c1-18(2)19(3)22(28)31-15-12-27(13-16-32-23(29)20(4)25(6,7)8)14-17-33-24(30)21(5)26(9,10)11/h18-21H,12-17H2,1-11H3
InChIKeyAKHUUHYEPVMNIY-UHFFFAOYSA-N
MW471.68 g/mol
LogP4.57
Rot. Bonds13

About 2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate

2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate (PubChem CID 58882718) has the molecular formula C26H49NO6 and a molecular weight of 471.68 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate
PubChem CID58882718
Molecular FormulaC26H49NO6
Molecular Weight471.68 g/mol
Exact Mass471.36
IUPAC Name2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate
SMILESCC(C)C(C)C(=O)OCCN(CCOC(=O)C(C)C(C)(C)C)CCOC(=O)C(C)C(C)(C)C
InChIInChI=1S/C26H49NO6/c1-18(2)19(3)22(28)31-15-12-27(13-16-32-23(29)20(4)25(6,7)8)14-17-33-24(30)21(5)26(9,10)11/h18-21H,12-17H2,1-11H3
InChIKeyAKHUUHYEPVMNIY-UHFFFAOYSA-N
XLogP4.57
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate?
The IUPAC name of 2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate (CID 58882718) is 2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate.
What is the SMILES notation for 2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate?
The canonical SMILES for 2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate is CC(C)C(C)C(=O)OCCN(CCOC(=O)C(C)C(C)(C)C)CCOC(=O)C(C)C(C)(C)C.
What is the InChIKey of 2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate?
The InChIKey is AKHUUHYEPVMNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO6/c1-18(2)19(3)22(28)31-15-12-27(13-16-32-23(29)20(4)25(6,7)8)14-17-33-24(30)21(5)26(9,10)11/h18-21H,12-17H2,1-11H3.
What are the key properties of 2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate?
2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate has a molecular weight of 471.68 g/mol, XLogP of 4.57, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate is sourced from PubChem (CID 58882718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).