methyl 3-methyl-4-(oxan-4-yl)benzoate

C14H18O3 — CID 163758903

IUPACmethyl 3-methyl-4-(oxan-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2CCOCC2)c(C)c1
InChIInChI=1S/C14H18O3/c1-10-9-12(14(15)16-2)3-4-13(10)11-5-7-17-8-6-11/h3-4,9,11H,5-8H2,1-2H3
InChIKeyDNNUFYVZIXYMGU-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.68
Rot. Bonds2

About methyl 3-methyl-4-(oxan-4-yl)benzoate

methyl 3-methyl-4-(oxan-4-yl)benzoate (PubChem CID 163758903) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 3-methyl-4-(oxan-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(oxan-4-yl)benzoate
PubChem CID163758903
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 3-methyl-4-(oxan-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2CCOCC2)c(C)c1
InChIInChI=1S/C14H18O3/c1-10-9-12(14(15)16-2)3-4-13(10)11-5-7-17-8-6-11/h3-4,9,11H,5-8H2,1-2H3
InChIKeyDNNUFYVZIXYMGU-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
methyl 3-methyl-4-(oxepan-4-ylamino)benzoate
CID 65081947
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
methyl 8-(oxan-4-yl)-5,6-dihydronaphthalene-2-carboxylate
CID 58406691
methyl 5-methyl-9-(oxan-4-yl)carbazole-2-carboxylate
CID 59626225
methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate
CID 163773913
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 3-hydroxy-4-(oxan-2-yl)benzoate
CID 14046868
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate
CID 23204582

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(oxan-4-yl)benzoate?
The IUPAC name of methyl 3-methyl-4-(oxan-4-yl)benzoate (CID 163758903) is methyl 3-methyl-4-(oxan-4-yl)benzoate.
What is the SMILES notation for methyl 3-methyl-4-(oxan-4-yl)benzoate?
The canonical SMILES for methyl 3-methyl-4-(oxan-4-yl)benzoate is COC(=O)c1ccc(C2CCOCC2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-(oxan-4-yl)benzoate?
The InChIKey is DNNUFYVZIXYMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-9-12(14(15)16-2)3-4-13(10)11-5-7-17-8-6-11/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of methyl 3-methyl-4-(oxan-4-yl)benzoate?
methyl 3-methyl-4-(oxan-4-yl)benzoate has a molecular weight of 234.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(oxan-4-yl)benzoate is sourced from PubChem (CID 163758903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).