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

C15H20O5 — CID 69176328

IUPACmethyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2COC(C)(C)OC2)cc1
InChIInChI=1S/C15H20O5/c1-15(2)19-9-11(10-20-15)8-18-13-6-4-12(5-7-13)14(16)17-3/h4-7,11H,8-10H2,1-3H3
InChIKeyRWZCRYIHWBOSGX-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.25
Rot. Bonds4

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

methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate (PubChem CID 69176328) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate
PubChem CID69176328
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2COC(C)(C)OC2)cc1
InChIInChI=1S/C15H20O5/c1-15(2)19-9-11(10-20-15)8-18-13-6-4-12(5-7-13)14(16)17-3/h4-7,11H,8-10H2,1-3H3
InChIKeyRWZCRYIHWBOSGX-UHFFFAOYSA-N
XLogP2.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-1H-indole-2-carboxylate
CID 59451360
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-(4-hydroxyphenyl)methanone
CID 90480248
(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2677890
methyl 4-[[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
CID 90086503
N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
CID 129387400
4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethylbenzamide
CID 90769130
methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate
CID 118798751
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
methyl 4-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 11724977
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-(2-acetamidoethoxy)benzoate
CID 3104610

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate?
The IUPAC name of methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate (CID 69176328) is methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate.
What is the SMILES notation for methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate?
The canonical SMILES for methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate is COC(=O)c1ccc(OCC2COC(C)(C)OC2)cc1.
What is the InChIKey of methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate?
The InChIKey is RWZCRYIHWBOSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-15(2)19-9-11(10-20-15)8-18-13-6-4-12(5-7-13)14(16)17-3/h4-7,11H,8-10H2,1-3H3.
What are the key properties of methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate?
methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate has a molecular weight of 280.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate is sourced from PubChem (CID 69176328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).