(+-)-Methyl mandelate

C9H10O3 — CID 78066

IUPACmethyl 2-hydroxy-2-phenylacetate
SMILESCOC(=O)C(C1=CC=CC=C1)O
InChIInChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
InChIKeyITATYELQCJRCCK-UHFFFAOYSA-N
MW166.17 g/mol
LogP1.20
Rot. Bonds3

About (+-)-Methyl mandelate

(+-)-Methyl mandelate (PubChem CID 78066) has the molecular formula C9H10O3 and a molecular weight of 166.17 g/mol. Its IUPAC name is methyl 2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(+-)-Methyl mandelate
PubChem CID78066
Molecular FormulaC9H10O3
Molecular Weight166.17 g/mol
Exact Mass166.06
IUPAC Namemethyl 2-hydroxy-2-phenylacetate
SMILESCOC(=O)C(C1=CC=CC=C1)O
InChIInChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
InChIKeyITATYELQCJRCCK-UHFFFAOYSA-N
XLogP1.20
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity150

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclandelate
CID 2893
Mandelic Acid
CID 1292
Benzilic acid
CID 6463
(S)-mandelic acid
CID 439616
3-Phenyllactic acid, (S)-
CID 444718
(+-)-3-(4-Hydroxyphenyl)lactic acid
CID 9378
(-)-Mandelic acid
CID 11914
(+-)-4-Hydroxymandelic acid
CID 328
(+-)-3-Phenyllactic acid
CID 3848
3-Hydroxy-4-phenylbutan-2-one
CID 6428929
Ethyl mandelate
CID 13050
Atrolactic acid
CID 1303

Frequently Asked Questions

What is the IUPAC name of (+-)-Methyl mandelate?
The IUPAC name of (+-)-Methyl mandelate (CID 78066) is methyl 2-hydroxy-2-phenylacetate.
What is the SMILES notation for (+-)-Methyl mandelate?
The canonical SMILES for (+-)-Methyl mandelate is COC(=O)C(C1=CC=CC=C1)O.
What is the InChIKey of (+-)-Methyl mandelate?
The InChIKey is ITATYELQCJRCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3.
What are the key properties of (+-)-Methyl mandelate?
(+-)-Methyl mandelate has a molecular weight of 166.17 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (+-)-Methyl mandelate is sourced from PubChem (CID 78066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).