diethyl (2S)-2-(2-methylpropyl)butanedioate

C12H22O4 — CID 102063986

IUPACdiethyl (2S)-2-(2-methylpropyl)butanedioate
SMILESCCOC(=O)C[C@H](CC(C)C)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-5-15-11(13)8-10(7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyQILIJPUOBXQLLC-JTQLQIEISA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds7

About diethyl (2S)-2-(2-methylpropyl)butanedioate

diethyl (2S)-2-(2-methylpropyl)butanedioate (PubChem CID 102063986) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is diethyl (2S)-2-(2-methylpropyl)butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-(2-methylpropyl)butanedioate
PubChem CID102063986
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namediethyl (2S)-2-(2-methylpropyl)butanedioate
SMILESCCOC(=O)C[C@H](CC(C)C)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-5-15-11(13)8-10(7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyQILIJPUOBXQLLC-JTQLQIEISA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-(2-methylpropyl)butanedioate?
The IUPAC name of diethyl (2S)-2-(2-methylpropyl)butanedioate (CID 102063986) is diethyl (2S)-2-(2-methylpropyl)butanedioate.
What is the SMILES notation for diethyl (2S)-2-(2-methylpropyl)butanedioate?
The canonical SMILES for diethyl (2S)-2-(2-methylpropyl)butanedioate is CCOC(=O)C[C@H](CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-(2-methylpropyl)butanedioate?
The InChIKey is QILIJPUOBXQLLC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22O4/c1-5-15-11(13)8-10(7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3/t10-/m0/s1.
What are the key properties of diethyl (2S)-2-(2-methylpropyl)butanedioate?
diethyl (2S)-2-(2-methylpropyl)butanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(2-methylpropyl)butanedioate is sourced from PubChem (CID 102063986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).