methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate

C10H16O4 — CID 54197190

IUPACmethyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate
SMILESCOC(=O)CCC1CCC(O)C2OC12
InChIInChI=1S/C10H16O4/c1-13-8(12)5-3-6-2-4-7(11)10-9(6)14-10/h6-7,9-11H,2-5H2,1H3
InChIKeyPMQWBLIUCGVIQA-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.48
Rot. Bonds3

About methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate

methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate (PubChem CID 54197190) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate
PubChem CID54197190
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate
SMILESCOC(=O)CCC1CCC(O)C2OC12
InChIInChI=1S/C10H16O4/c1-13-8(12)5-3-6-2-4-7(11)10-9(6)14-10/h6-7,9-11H,2-5H2,1H3
InChIKeyPMQWBLIUCGVIQA-UHFFFAOYSA-N
XLogP0.48
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate?
The IUPAC name of methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate (CID 54197190) is methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate?
The canonical SMILES for methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate is COC(=O)CCC1CCC(O)C2OC12.
What is the InChIKey of methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate?
The InChIKey is PMQWBLIUCGVIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-13-8(12)5-3-6-2-4-7(11)10-9(6)14-10/h6-7,9-11H,2-5H2,1H3.
What are the key properties of methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate?
methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate has a molecular weight of 200.23 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)propanoate is sourced from PubChem (CID 54197190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).