5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C13H14O4 — CID 102002093

IUPAC5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=C(C)C#CC1=CC(=O)C2OC2C1(OC)OC
InChIInChI=1S/C13H14O4/c1-8(2)5-6-9-7-10(14)11-12(17-11)13(9,15-3)16-4/h7,11-12H,1H2,2-4H3
InChIKeyBZYPXAUEUWJVBH-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.83
Rot. Bonds2

About 5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 102002093) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID102002093
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=C(C)C#CC1=CC(=O)C2OC2C1(OC)OC
InChIInChI=1S/C13H14O4/c1-8(2)5-6-9-7-10(14)11-12(17-11)13(9,15-3)16-4/h7,11-12H,1H2,2-4H3
InChIKeyBZYPXAUEUWJVBH-UHFFFAOYSA-N
XLogP0.83
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 102002093) is 5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is C=C(C)C#CC1=CC(=O)C2OC2C1(OC)OC.
What is the InChIKey of 5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is BZYPXAUEUWJVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(2)5-6-9-7-10(14)11-12(17-11)13(9,15-3)16-4/h7,11-12H,1H2,2-4H3.
What are the key properties of 5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 234.25 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 102002093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).