[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate

C12H14O4 — CID 125480085

IUPAC[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@@H]1COCCO1
InChIInChI=1S/C12H14O4/c1-9-4-2-3-5-10(9)12(13)16-11-8-14-6-7-15-11/h2-5,11H,6-8H2,1H3/t11-/m1/s1
InChIKeyMTDJGGOQQGKNAD-LLVKDONJSA-N
MW222.24 g/mol
LogP1.52
Rot. Bonds2

About [(2R)-1,4-dioxan-2-yl] 2-methylbenzoate

[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate (PubChem CID 125480085) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [(2R)-1,4-dioxan-2-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate
PubChem CID125480085
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@@H]1COCCO1
InChIInChI=1S/C12H14O4/c1-9-4-2-3-5-10(9)12(13)16-11-8-14-6-7-15-11/h2-5,11H,6-8H2,1H3/t11-/m1/s1
InChIKeyMTDJGGOQQGKNAD-LLVKDONJSA-N
XLogP1.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,4-dioxan-2-yl] 2-methylbenzoate?
The IUPAC name of [(2R)-1,4-dioxan-2-yl] 2-methylbenzoate (CID 125480085) is [(2R)-1,4-dioxan-2-yl] 2-methylbenzoate.
What is the SMILES notation for [(2R)-1,4-dioxan-2-yl] 2-methylbenzoate?
The canonical SMILES for [(2R)-1,4-dioxan-2-yl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@@H]1COCCO1.
What is the InChIKey of [(2R)-1,4-dioxan-2-yl] 2-methylbenzoate?
The InChIKey is MTDJGGOQQGKNAD-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14O4/c1-9-4-2-3-5-10(9)12(13)16-11-8-14-6-7-15-11/h2-5,11H,6-8H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-1,4-dioxan-2-yl] 2-methylbenzoate?
[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate has a molecular weight of 222.24 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,4-dioxan-2-yl] 2-methylbenzoate is sourced from PubChem (CID 125480085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).