[(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate

C13H16O4 — CID 75506552

IUPAC[(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate
SMILESCOC(=O)C[C@@H](C)OC(=O)c1ccccc1C
InChIInChI=1S/C13H16O4/c1-9-6-4-5-7-11(9)13(15)17-10(2)8-12(14)16-3/h4-7,10H,8H2,1-3H3/t10-/m1/s1
InChIKeyANFCVEBOUVRVBJ-SNVBAGLBSA-N
MW236.27 g/mol
LogP2.10
Rot. Bonds4

About [(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate

[(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate (PubChem CID 75506552) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate
PubChem CID75506552
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate
SMILESCOC(=O)C[C@@H](C)OC(=O)c1ccccc1C
InChIInChI=1S/C13H16O4/c1-9-6-4-5-7-11(9)13(15)17-10(2)8-12(14)16-3/h4-7,10H,8H2,1-3H3/t10-/m1/s1
InChIKeyANFCVEBOUVRVBJ-SNVBAGLBSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-[2-(2-methylbenzoyl)oxypropoxy]propoxy]propoxy]propyl 2-methylbenzoate
CID 121375652
1,3-dimethoxypropan-2-yl 2-methylbenzoate
CID 141353535
1-piperidin-1-ylpropan-2-yl 2-methylbenzoate
CID 2928894
ethane;methane;methyl 2-methylbenzoate
CID 168902289
1-aminopropyl 2-methylbenzoate
CID 174943529
[(2S)-but-3-en-2-yl] 2-methylbenzoate
CID 125489748
(2R)-3-hydroxy-2-[1-(2-methylbenzoyl)oxyethoxycarbonylamino]propanoic acid
CID 68514052
1-morpholin-4-ylpropan-2-yl 2-methylbenzoate chloride
CID 53347672
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
CID 144861707
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate?
The IUPAC name of [(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate (CID 75506552) is [(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate.
What is the SMILES notation for [(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate?
The canonical SMILES for [(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate is COC(=O)C[C@@H](C)OC(=O)c1ccccc1C.
What is the InChIKey of [(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate?
The InChIKey is ANFCVEBOUVRVBJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-6-4-5-7-11(9)13(15)17-10(2)8-12(14)16-3/h4-7,10H,8H2,1-3H3/t10-/m1/s1.
What are the key properties of [(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate?
[(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate has a molecular weight of 236.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methoxy-4-oxobutan-2-yl] 2-methylbenzoate is sourced from PubChem (CID 75506552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).