2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate

C13H21NO7 — CID 59137886

IUPAC2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOC(=O)NCCOC(=O)C(C)=O
InChIInChI=1S/C13H21NO7/c1-4-9(2)11(16)20-7-8-21-13(18)14-5-6-19-12(17)10(3)15/h9H,4-8H2,1-3H3,(H,14,18)
InChIKeyUPSOTWNYUQVGLK-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.43
Rot. Bonds9

About 2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate

2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate (PubChem CID 59137886) has the molecular formula C13H21NO7 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
PubChem CID59137886
Molecular FormulaC13H21NO7
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOC(=O)NCCOC(=O)C(C)=O
InChIInChI=1S/C13H21NO7/c1-4-9(2)11(16)20-7-8-21-13(18)14-5-6-19-12(17)10(3)15/h9H,4-8H2,1-3H3,(H,14,18)
InChIKeyUPSOTWNYUQVGLK-UHFFFAOYSA-N
XLogP0.43
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate
CID 89114642
2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
CID 160943792
butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 59445745
2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
CID 167317155
2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate)
CID 158015209
2-(hexoxycarbonylamino)ethyl 2-methylpentanoate
CID 145312831
2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
CID 123700483
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
propyl (2R)-2-methylbutanoate
CID 86306230
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate?
The IUPAC name of 2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate (CID 59137886) is 2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCOC(=O)NCCOC(=O)C(C)=O.
What is the InChIKey of 2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate?
The InChIKey is UPSOTWNYUQVGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO7/c1-4-9(2)11(16)20-7-8-21-13(18)14-5-6-19-12(17)10(3)15/h9H,4-8H2,1-3H3,(H,14,18).
What are the key properties of 2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate?
2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate has a molecular weight of 303.31 g/mol, XLogP of 0.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 59137886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).