4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one

C12H18O4 — CID 143156562

IUPAC4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESCOC1(OC)C(C)C(=O)C2(C)C=CC1(C)O2
InChIInChI=1S/C12H18O4/c1-8-9(13)10(2)6-7-11(3,16-10)12(8,14-4)15-5/h6-8H,1-5H3
InChIKeyLNLPNXDFVRQWDL-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.30
Rot. Bonds2

About 4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one

4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one (PubChem CID 143156562) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
PubChem CID143156562
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESCOC1(OC)C(C)C(=O)C2(C)C=CC1(C)O2
InChIInChI=1S/C12H18O4/c1-8-9(13)10(2)6-7-11(3,16-10)12(8,14-4)15-5/h6-8H,1-5H3
InChIKeyLNLPNXDFVRQWDL-UHFFFAOYSA-N
XLogP1.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.30
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of 4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one (CID 143156562) is 4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for 4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for 4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one is COC1(OC)C(C)C(=O)C2(C)C=CC1(C)O2.
What is the InChIKey of 4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is LNLPNXDFVRQWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8-9(13)10(2)6-7-11(3,16-10)12(8,14-4)15-5/h6-8H,1-5H3.
What are the key properties of 4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 226.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-1,3,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 143156562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).