methyl 2,6-dimethyl-3-phenylbenzoate

C16H16O2 — CID 13216678

IUPACmethyl 2,6-dimethyl-3-phenylbenzoate
SMILESCOC(=O)c1c(C)ccc(-c2ccccc2)c1C
InChIInChI=1S/C16H16O2/c1-11-9-10-14(13-7-5-4-6-8-13)12(2)15(11)16(17)18-3/h4-10H,1-3H3
InChIKeyGSUMNQILXJSPHR-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.76
Rot. Bonds2

About methyl 2,6-dimethyl-3-phenylbenzoate

methyl 2,6-dimethyl-3-phenylbenzoate (PubChem CID 13216678) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2,6-dimethyl-3-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-3-phenylbenzoate
PubChem CID13216678
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Namemethyl 2,6-dimethyl-3-phenylbenzoate
SMILESCOC(=O)c1c(C)ccc(-c2ccccc2)c1C
InChIInChI=1S/C16H16O2/c1-11-9-10-14(13-7-5-4-6-8-13)12(2)15(11)16(17)18-3/h4-10H,1-3H3
InChIKeyGSUMNQILXJSPHR-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dimethyl-3-phenylbenzamide;hydrochloride
CID 175606974
methyl 2-methyl-3,6-bis(2-methylphenyl)benzoate
CID 58232399
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
methyl 2-methyl-4-phenylthiophene-3-carboxylate
CID 162514563
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
dimethyl 6-methyl-4-phenylpyridine-2,3-dicarboxylate
CID 102083837
dimethyl 4-phenylselenophene-2,3-dicarboxylate
CID 12865301
methyl 4-methyl-2-phenylthiophene-3-carboxylate
CID 162514558
methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 132578140

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-3-phenylbenzoate?
The IUPAC name of methyl 2,6-dimethyl-3-phenylbenzoate (CID 13216678) is methyl 2,6-dimethyl-3-phenylbenzoate.
What is the SMILES notation for methyl 2,6-dimethyl-3-phenylbenzoate?
The canonical SMILES for methyl 2,6-dimethyl-3-phenylbenzoate is COC(=O)c1c(C)ccc(-c2ccccc2)c1C.
What is the InChIKey of methyl 2,6-dimethyl-3-phenylbenzoate?
The InChIKey is GSUMNQILXJSPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-11-9-10-14(13-7-5-4-6-8-13)12(2)15(11)16(17)18-3/h4-10H,1-3H3.
What are the key properties of methyl 2,6-dimethyl-3-phenylbenzoate?
methyl 2,6-dimethyl-3-phenylbenzoate has a molecular weight of 240.30 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-3-phenylbenzoate is sourced from PubChem (CID 13216678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).