diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate

C12H22O5 — CID 10263940

IUPACdiethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate
SMILESCCOC(=O)C[C@H](OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H22O5/c1-6-15-10(13)8-9(11(14)16-7-2)17-12(3,4)5/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyOCDCUDLTLYTFNP-VIFPVBQESA-N
MW246.30 g/mol
LogP1.69
Rot. Bonds6

About diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate

diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate (PubChem CID 10263940) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate
PubChem CID10263940
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namediethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate
SMILESCCOC(=O)C[C@H](OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H22O5/c1-6-15-10(13)8-9(11(14)16-7-2)17-12(3,4)5/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyOCDCUDLTLYTFNP-VIFPVBQESA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(+)-Diacetyl-L-tartaric anhydride
CID 513914
Diethyl oxirane-2,3-dicarboxylate
CID 12567702
2,3-diethyl (2R,3R)-oxirane-2,3-dicarboxylate
CID 2733646
Succinic acid, 2,3-diethoxy-, diethyl ester
CID 96236
(2R,3S)-Dimethyl oxirane-2,3-dicarboxylate
CID 12567700
2,5-Dioxooxolane-3,4-diyl diacetate
CID 95411
Dimethyl methoxysuccinate
CID 521058
2,2-Diethyl oxetane-2,2-dicarboxylate
CID 101902553
2-(Carboxylatomethoxy)butanedioate
CID 25201360
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
(4R,5R)-Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 774789
(2R,3R)-2,3-Bis(pivaloyloxy)succinic acid
CID 9905066

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate?
The IUPAC name of diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate (CID 10263940) is diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate.
What is the SMILES notation for diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate?
The canonical SMILES for diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate is CCOC(=O)C[C@H](OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate?
The InChIKey is OCDCUDLTLYTFNP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22O5/c1-6-15-10(13)8-9(11(14)16-7-2)17-12(3,4)5/h9H,6-8H2,1-5H3/t9-/m0/s1.
What are the key properties of diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate?
diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate has a molecular weight of 246.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(2-methylpropan-2-yl)oxy]butanedioate is sourced from PubChem (CID 10263940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).