diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate

C16H30O4 — CID 100932305

IUPACdiethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
SMILESCCOC(=O)[C@H](CC(C)C)[C@@H](CC(C)C)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-7-19-15(17)13(9-11(3)4)14(10-12(5)6)16(18)20-8-2/h11-14H,7-10H2,1-6H3/t13-,14-/m1/s1
InChIKeyAVLHXEDOBYYTGV-ZIAGYGMSSA-N
MW286.41 g/mol
LogP3.44
Rot. Bonds9

About diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate

diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate (PubChem CID 100932305) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
PubChem CID100932305
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namediethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
SMILESCCOC(=O)[C@H](CC(C)C)[C@@H](CC(C)C)C(=O)OCC
InChIInChI=1S/C16H30O4/c1-7-19-15(17)13(9-11(3)4)14(10-12(5)6)16(18)20-8-2/h11-14H,7-10H2,1-6H3/t13-,14-/m1/s1
InChIKeyAVLHXEDOBYYTGV-ZIAGYGMSSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
CID 142729958
propyl 2,3-bis(2-methylpropyl)-4-oxohexanoate
CID 142729978
[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium
CID 6994014
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
CID 58052006
ethyl 2-(aminomethyl)-4-methylpentanoate
CID 16641205
ethyl (2S)-2-(aminomethyl)-4-methylpentanoate
CID 94397761
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
CID 158350674

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate?
The IUPAC name of diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate (CID 100932305) is diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate.
What is the SMILES notation for diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate?
The canonical SMILES for diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate is CCOC(=O)[C@H](CC(C)C)[C@@H](CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate?
The InChIKey is AVLHXEDOBYYTGV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H30O4/c1-7-19-15(17)13(9-11(3)4)14(10-12(5)6)16(18)20-8-2/h11-14H,7-10H2,1-6H3/t13-,14-/m1/s1.
What are the key properties of diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate?
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate is sourced from PubChem (CID 100932305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).