2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane

C24H47NO6 — CID 142272470

IUPAC2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane
SMILESCC.CC.CC(C)(C)C(=O)OCCN(CCOC(=O)C(C)(C)C)C1COC(=O)C1(C)C
InChIInChI=1S/C20H35NO6.2C2H6/c1-18(2,3)15(22)25-11-9-21(10-12-26-16(23)19(4,5)6)14-13-27-17(24)20(14,7)8;2*1-2/h14H,9-13H2,1-8H3;2*1-2H3
InChIKeyONCMCFKJDFRHJI-UHFFFAOYSA-N
MW445.64 g/mol
LogP4.47
Rot. Bonds7

About 2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane

2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane (PubChem CID 142272470) has the molecular formula C24H47NO6 and a molecular weight of 445.64 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane.

Molecular Properties

Compound Name2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane
PubChem CID142272470
Molecular FormulaC24H47NO6
Molecular Weight445.64 g/mol
Exact Mass445.34
IUPAC Name2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane
SMILESCC.CC.CC(C)(C)C(=O)OCCN(CCOC(=O)C(C)(C)C)C1COC(=O)C1(C)C
InChIInChI=1S/C20H35NO6.2C2H6/c1-18(2,3)15(22)25-11-9-21(10-12-26-16(23)19(4,5)6)14-13-27-17(24)20(14,7)8;2*1-2/h14H,9-13H2,1-8H3;2*1-2H3
InChIKeyONCMCFKJDFRHJI-UHFFFAOYSA-N
XLogP4.47
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 54.47
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-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane?
The IUPAC name of 2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane (CID 142272470) is 2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane.
What is the SMILES notation for 2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane?
The canonical SMILES for 2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane is CC.CC.CC(C)(C)C(=O)OCCN(CCOC(=O)C(C)(C)C)C1COC(=O)C1(C)C.
What is the InChIKey of 2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane?
The InChIKey is ONCMCFKJDFRHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO6.2C2H6/c1-18(2,3)15(22)25-11-9-21(10-12-26-16(23)19(4,5)6)14-13-27-17(24)20(14,7)8;2*1-2/h14H,9-13H2,1-8H3;2*1-2H3.
What are the key properties of 2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane?
2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane has a molecular weight of 445.64 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane is sourced from PubChem (CID 142272470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).