methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate

C14H18O5 — CID 175855563

IUPACmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate
SMILESCOC(=O)c1ccc(OCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H18O5/c1-14(2,3)13(16)19-9-18-11-7-5-10(6-8-11)12(15)17-4/h5-8H,9H2,1-4H3
InChIKeyGAPBNNCPEVHMON-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.40
Rot. Bonds4

About methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate

methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate (PubChem CID 175855563) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate
PubChem CID175855563
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate
SMILESCOC(=O)c1ccc(OCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H18O5/c1-14(2,3)13(16)19-9-18-11-7-5-10(6-8-11)12(15)17-4/h5-8H,9H2,1-4H3
InChIKeyGAPBNNCPEVHMON-UHFFFAOYSA-N
XLogP2.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-amino-2-methylpropoxy)benzoate
CID 117053561
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
methoxymethyl 4-(methoxymethoxy)benzoate
CID 142723008
methyl 4-[2-(fluoroamino)ethoxy]benzoate
CID 143872134
methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate
CID 59156957
methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate
CID 59323961
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-(2-propanoyloxyethoxy)benzoate
CID 59386419
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate?
The IUPAC name of methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate (CID 175855563) is methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate.
What is the SMILES notation for methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate?
The canonical SMILES for methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate is COC(=O)c1ccc(OCOC(=O)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate?
The InChIKey is GAPBNNCPEVHMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-14(2,3)13(16)19-9-18-11-7-5-10(6-8-11)12(15)17-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate?
methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate has a molecular weight of 266.29 g/mol, XLogP of 2.40, 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-dimethylpropanoyloxymethoxy)benzoate is sourced from PubChem (CID 175855563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).