(6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate

C14H14O4 — CID 129127022

IUPAC(6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC1CC=CC(=O)O1
InChIInChI=1S/C14H14O4/c1-10-5-2-3-7-12(10)14(16)17-9-11-6-4-8-13(15)18-11/h2-5,7-8,11H,6,9H2,1H3
InChIKeyFIEZVFGLRYQLBL-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.02
Rot. Bonds3

About (6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate

(6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate (PubChem CID 129127022) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate.

Molecular Properties

Compound Name(6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate
PubChem CID129127022
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC1CC=CC(=O)O1
InChIInChI=1S/C14H14O4/c1-10-5-2-3-7-12(10)14(16)17-9-11-6-4-8-13(15)18-11/h2-5,7-8,11H,6,9H2,1H3
InChIKeyFIEZVFGLRYQLBL-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylbenzoyl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbenzoate
CID 53319656
propyl 2-methylbenzoate
CID 23432654
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 22600264
trimethylsilyl 2-methylbenzoate
CID 577266
bromo 2-methylbenzoate
CID 67185739
4-oxopentyl 2-methylbenzoate
CID 78846435
[2-oxo-2-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethyl] 2-methylbenzoate
CID 166498628
[(2R)-oxiran-2-yl]methyl 2-bromobenzoate
CID 39733858
ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate
CID 142830162

Frequently Asked Questions

What is the IUPAC name of (6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate?
The IUPAC name of (6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate (CID 129127022) is (6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate.
What is the SMILES notation for (6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate?
The canonical SMILES for (6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate is Cc1ccccc1C(=O)OCC1CC=CC(=O)O1.
What is the InChIKey of (6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate?
The InChIKey is FIEZVFGLRYQLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-10-5-2-3-7-12(10)14(16)17-9-11-6-4-8-13(15)18-11/h2-5,7-8,11H,6,9H2,1H3.
What are the key properties of (6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate?
(6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate has a molecular weight of 246.26 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate is sourced from PubChem (CID 129127022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).