methyl oxane-3-carboxylate

C7H12O3 — CID 13082554

IUPACmethyl oxane-3-carboxylate
SMILESCOC(=O)C1CCCOC1
InChIInChI=1S/C7H12O3/c1-9-7(8)6-3-2-4-10-5-6/h6H,2-5H2,1H3
InChIKeyRWQWURYBHIADGX-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.59
Rot. Bonds1

About methyl oxane-3-carboxylate

methyl oxane-3-carboxylate (PubChem CID 13082554) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl oxane-3-carboxylate
PubChem CID13082554
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namemethyl oxane-3-carboxylate
SMILESCOC(=O)C1CCCOC1
InChIInChI=1S/C7H12O3/c1-9-7(8)6-3-2-4-10-5-6/h6H,2-5H2,1H3
InChIKeyRWQWURYBHIADGX-UHFFFAOYSA-N
XLogP0.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl oxane-3-carboxylate?
The IUPAC name of methyl oxane-3-carboxylate (CID 13082554) is methyl oxane-3-carboxylate.
What is the SMILES notation for methyl oxane-3-carboxylate?
The canonical SMILES for methyl oxane-3-carboxylate is COC(=O)C1CCCOC1.
What is the InChIKey of methyl oxane-3-carboxylate?
The InChIKey is RWQWURYBHIADGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-9-7(8)6-3-2-4-10-5-6/h6H,2-5H2,1H3.
What are the key properties of methyl oxane-3-carboxylate?
methyl oxane-3-carboxylate has a molecular weight of 144.17 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl oxane-3-carboxylate is sourced from PubChem (CID 13082554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).