methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate

C15H18O4 — CID 118798751

IUPACmethyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCC23CCC(CC2)O3)cc1
InChIInChI=1S/C15H18O4/c1-17-14(16)11-2-4-12(5-3-11)18-10-15-8-6-13(19-15)7-9-15/h2-5,13H,6-10H2,1H3
InChIKeyOTDLYLNOWKWSLF-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.56
Rot. Bonds4

About methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate

methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate (PubChem CID 118798751) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate
PubChem CID118798751
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCC23CCC(CC2)O3)cc1
InChIInChI=1S/C15H18O4/c1-17-14(16)11-2-4-12(5-3-11)18-10-15-8-6-13(19-15)7-9-15/h2-5,13H,6-10H2,1H3
InChIKeyOTDLYLNOWKWSLF-UHFFFAOYSA-N
XLogP2.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
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methyl 4-[(2S)-2-(methylamino)propoxy]benzoate
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methyl 4-[2-(4-methoxycarbonylphenoxy)prop-2-enoxy]benzoate
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methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
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methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
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CID 102002140

Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate?
The IUPAC name of methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate (CID 118798751) is methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate.
What is the SMILES notation for methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate?
The canonical SMILES for methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate is COC(=O)c1ccc(OCC23CCC(CC2)O3)cc1.
What is the InChIKey of methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate?
The InChIKey is OTDLYLNOWKWSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-17-14(16)11-2-4-12(5-3-11)18-10-15-8-6-13(19-15)7-9-15/h2-5,13H,6-10H2,1H3.
What are the key properties of methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate?
methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate has a molecular weight of 262.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)benzoate is sourced from PubChem (CID 118798751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).