methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate

C14H18O4 — CID 705276

IUPACmethyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2OCC(C)(C)CO2)cc1
InChIInChI=1S/C14H18O4/c1-14(2)8-17-13(18-9-14)11-6-4-10(5-7-11)12(15)16-3/h4-7,13H,8-9H2,1-3H3
InChIKeyDSOROOVTTRZHBB-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.54
Rot. Bonds2

About methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate

methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate (PubChem CID 705276) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate
PubChem CID705276
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2OCC(C)(C)CO2)cc1
InChIInChI=1S/C14H18O4/c1-14(2)8-17-13(18-9-14)11-6-4-10(5-7-11)12(15)16-3/h4-7,13H,8-9H2,1-3H3
InChIKeyDSOROOVTTRZHBB-UHFFFAOYSA-N
XLogP2.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate?
The IUPAC name of methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate (CID 705276) is methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate?
The canonical SMILES for methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate is COC(=O)c1ccc(C2OCC(C)(C)CO2)cc1.
What is the InChIKey of methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate?
The InChIKey is DSOROOVTTRZHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2)8-17-13(18-9-14)11-6-4-10(5-7-11)12(15)16-3/h4-7,13H,8-9H2,1-3H3.
What are the key properties of methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate?
methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate has a molecular weight of 250.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate is sourced from PubChem (CID 705276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).