methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate

C7H10O3 — CID 155892487

IUPACmethyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate
SMILESCOC(=O)C12COC(C1)C2
InChIInChI=1S/C7H10O3/c1-9-6(8)7-2-5(3-7)10-4-7/h5H,2-4H2,1H3
InChIKeyQDCAGTNDSQFPNX-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.34
Rot. Bonds1

About methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate

methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate (PubChem CID 155892487) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate
PubChem CID155892487
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namemethyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate
SMILESCOC(=O)C12COC(C1)C2
InChIInChI=1S/C7H10O3/c1-9-6(8)7-2-5(3-7)10-4-7/h5H,2-4H2,1H3
InChIKeyQDCAGTNDSQFPNX-UHFFFAOYSA-N
XLogP0.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate?
The IUPAC name of methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate (CID 155892487) is methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate.
What is the SMILES notation for methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate?
The canonical SMILES for methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate is COC(=O)C12COC(C1)C2.
What is the InChIKey of methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate?
The InChIKey is QDCAGTNDSQFPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-9-6(8)7-2-5(3-7)10-4-7/h5H,2-4H2,1H3.
What are the key properties of methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate?
methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate has a molecular weight of 142.15 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate is sourced from PubChem (CID 155892487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).