diethyl (2S,4R)-2,4-dimethylpentanedioate

C11H20O4 — CID 92533825

IUPACdiethyl (2S,4R)-2,4-dimethylpentanedioate
SMILESCCOC(=O)[C@H](C)C[C@H](C)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-5-14-10(12)8(3)7-9(4)11(13)15-6-2/h8-9H,5-7H2,1-4H3/t8-,9+
InChIKeySATQNMXUZQUNEW-DTORHVGOSA-N
MW216.28 g/mol
LogP1.77
Rot. Bonds6

About diethyl (2S,4R)-2,4-dimethylpentanedioate

diethyl (2S,4R)-2,4-dimethylpentanedioate (PubChem CID 92533825) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is diethyl (2S,4R)-2,4-dimethylpentanedioate.

Molecular Properties

Compound Namediethyl (2S,4R)-2,4-dimethylpentanedioate
PubChem CID92533825
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namediethyl (2S,4R)-2,4-dimethylpentanedioate
SMILESCCOC(=O)[C@H](C)C[C@H](C)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-5-14-10(12)8(3)7-9(4)11(13)15-6-2/h8-9H,5-7H2,1-4H3/t8-,9+
InChIKeySATQNMXUZQUNEW-DTORHVGOSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-methylpentanoate
CID 62902
Ethyl 4-methylpentanoate
CID 117477
Diethyl glutarate
CID 13163
Diisobutyl Glutarate
CID 117054
Pentanoic acid, 2-methyl-, 2-methylpentyl ester
CID 163588
4-Methylpentyl 4-methylvalerate
CID 88168807
Dibutyl glutarate
CID 81101
Bis(2-ethylhexyl) glutarate
CID 89482
Butyl 2-methylpentanoate
CID 95539
Dimethyl methylglutarate
CID 118086
Valeric acid, 2-methyl-, ethyl ester, (+)-
CID 6997314
Pentyl 2-methylvalerate
CID 95540

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,4R)-2,4-dimethylpentanedioate?
The IUPAC name of diethyl (2S,4R)-2,4-dimethylpentanedioate (CID 92533825) is diethyl (2S,4R)-2,4-dimethylpentanedioate.
What is the SMILES notation for diethyl (2S,4R)-2,4-dimethylpentanedioate?
The canonical SMILES for diethyl (2S,4R)-2,4-dimethylpentanedioate is CCOC(=O)[C@H](C)C[C@H](C)C(=O)OCC.
What is the InChIKey of diethyl (2S,4R)-2,4-dimethylpentanedioate?
The InChIKey is SATQNMXUZQUNEW-DTORHVGOSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-14-10(12)8(3)7-9(4)11(13)15-6-2/h8-9H,5-7H2,1-4H3/t8-,9+.
What are the key properties of diethyl (2S,4R)-2,4-dimethylpentanedioate?
diethyl (2S,4R)-2,4-dimethylpentanedioate has a molecular weight of 216.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,4R)-2,4-dimethylpentanedioate is sourced from PubChem (CID 92533825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).