methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate

C9H14O4 — CID 22160835

IUPACmethyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate
SMILESC=CCC1OC(C(=O)OC)C1OC
InChIInChI=1S/C9H14O4/c1-4-5-6-7(11-2)8(13-6)9(10)12-3/h4,6-8H,1,5H2,2-3H3
InChIKeyNTBHAXRNYLTHGG-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.52
Rot. Bonds4

About methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate

methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate (PubChem CID 22160835) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate
PubChem CID22160835
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate
SMILESC=CCC1OC(C(=O)OC)C1OC
InChIInChI=1S/C9H14O4/c1-4-5-6-7(11-2)8(13-6)9(10)12-3/h4,6-8H,1,5H2,2-3H3
InChIKeyNTBHAXRNYLTHGG-UHFFFAOYSA-N
XLogP0.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate?
The IUPAC name of methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate (CID 22160835) is methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate.
What is the SMILES notation for methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate?
The canonical SMILES for methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate is C=CCC1OC(C(=O)OC)C1OC.
What is the InChIKey of methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate?
The InChIKey is NTBHAXRNYLTHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-6-7(11-2)8(13-6)9(10)12-3/h4,6-8H,1,5H2,2-3H3.
What are the key properties of methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate?
methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-prop-2-enyloxetane-2-carboxylate is sourced from PubChem (CID 22160835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).