methyl 3-hydroxy-2-methyl-3-phenylbutanoate

C12H16O3 — CID 577954

IUPACmethyl 3-hydroxy-2-methyl-3-phenylbutanoate
SMILESCOC(=O)C(C)C(C)(O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-9(11(13)15-3)12(2,14)10-7-5-4-6-8-10/h4-9,14H,1-3H3
InChIKeyKOQCAMNBOCKXMR-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.70
Rot. Bonds3

About methyl 3-hydroxy-2-methyl-3-phenylbutanoate

methyl 3-hydroxy-2-methyl-3-phenylbutanoate (PubChem CID 577954) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methyl-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methyl-3-phenylbutanoate
PubChem CID577954
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 3-hydroxy-2-methyl-3-phenylbutanoate
SMILESCOC(=O)C(C)C(C)(O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-9(11(13)15-3)12(2,14)10-7-5-4-6-8-10/h4-9,14H,1-3H3
InChIKeyKOQCAMNBOCKXMR-UHFFFAOYSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methyl-3-phenylbutanoate?
The IUPAC name of methyl 3-hydroxy-2-methyl-3-phenylbutanoate (CID 577954) is methyl 3-hydroxy-2-methyl-3-phenylbutanoate.
What is the SMILES notation for methyl 3-hydroxy-2-methyl-3-phenylbutanoate?
The canonical SMILES for methyl 3-hydroxy-2-methyl-3-phenylbutanoate is COC(=O)C(C)C(C)(O)c1ccccc1.
What is the InChIKey of methyl 3-hydroxy-2-methyl-3-phenylbutanoate?
The InChIKey is KOQCAMNBOCKXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(11(13)15-3)12(2,14)10-7-5-4-6-8-10/h4-9,14H,1-3H3.
What are the key properties of methyl 3-hydroxy-2-methyl-3-phenylbutanoate?
methyl 3-hydroxy-2-methyl-3-phenylbutanoate has a molecular weight of 208.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methyl-3-phenylbutanoate is sourced from PubChem (CID 577954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).