methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate

C11H20O4 — CID 11413279

IUPACmethyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate
SMILESCOC(=O)[C@@H](CC(C)=O)[C@H](O)C(C)(C)C
InChIInChI=1S/C11H20O4/c1-7(12)6-8(10(14)15-5)9(13)11(2,3)4/h8-9,13H,6H2,1-5H3/t8-,9-/m0/s1
InChIKeyHTUOQGSZGGFYSA-IUCAKERBSA-N
MW216.28 g/mol
LogP1.16
Rot. Bonds4

About methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate

methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate (PubChem CID 11413279) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate
PubChem CID11413279
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate
SMILESCOC(=O)[C@@H](CC(C)=O)[C@H](O)C(C)(C)C
InChIInChI=1S/C11H20O4/c1-7(12)6-8(10(14)15-5)9(13)11(2,3)4/h8-9,13H,6H2,1-5H3/t8-,9-/m0/s1
InChIKeyHTUOQGSZGGFYSA-IUCAKERBSA-N
XLogP1.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate (CID 11413279) is methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate is COC(=O)[C@@H](CC(C)=O)[C@H](O)C(C)(C)C.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate?
The InChIKey is HTUOQGSZGGFYSA-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(12)6-8(10(14)15-5)9(13)11(2,3)4/h8-9,13H,6H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate?
methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate has a molecular weight of 216.28 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-4,4-dimethyl-2-(2-oxopropyl)pentanoate is sourced from PubChem (CID 11413279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).