2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene

C11H10O4 — CID 141037512

IUPAC2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESC#CCOc1c(OC)cc2c(c1OC)O2
InChIInChI=1S/C11H10O4/c1-4-5-14-9-7(12-2)6-8-10(15-8)11(9)13-3/h1,6H,5H2,2-3H3
InChIKeyCLMJFIPIUJTFHI-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.82
Rot. Bonds4

About 2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene

2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 141037512) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID141037512
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESC#CCOc1c(OC)cc2c(c1OC)O2
InChIInChI=1S/C11H10O4/c1-4-5-14-9-7(12-2)6-8-10(15-8)11(9)13-3/h1,6H,5H2,2-3H3
InChIKeyCLMJFIPIUJTFHI-UHFFFAOYSA-N
XLogP1.82
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene (CID 141037512) is 2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene is C#CCOc1c(OC)cc2c(c1OC)O2.
What is the InChIKey of 2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is CLMJFIPIUJTFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-4-5-14-9-7(12-2)6-8-10(15-8)11(9)13-3/h1,6H,5H2,2-3H3.
What are the key properties of 2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 206.20 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-3-prop-2-ynoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 141037512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).