3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione

C14H16O4 — CID 67669385

IUPAC3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione
SMILESCOC1=C(OC)C(=O)C23CC=CC(C)(C2)C3C1=O
InChIInChI=1S/C14H16O4/c1-13-5-4-6-14(7-13)11(13)8(15)9(17-2)10(18-3)12(14)16/h4-5,11H,6-7H2,1-3H3
InChIKeyKRIUVRGJWFLPPC-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.62
Rot. Bonds2

About 3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione

3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione (PubChem CID 67669385) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione.

Molecular Properties

Compound Name3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione
PubChem CID67669385
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione
SMILESCOC1=C(OC)C(=O)C23CC=CC(C)(C2)C3C1=O
InChIInChI=1S/C14H16O4/c1-13-5-4-6-14(7-13)11(13)8(15)9(17-2)10(18-3)12(14)16/h4-5,11H,6-7H2,1-3H3
InChIKeyKRIUVRGJWFLPPC-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.62
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 3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione?
The IUPAC name of 3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione (CID 67669385) is 3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione.
What is the SMILES notation for 3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione?
The canonical SMILES for 3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione is COC1=C(OC)C(=O)C23CC=CC(C)(C2)C3C1=O.
What is the InChIKey of 3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione?
The InChIKey is KRIUVRGJWFLPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-13-5-4-6-14(7-13)11(13)8(15)9(17-2)10(18-3)12(14)16/h4-5,11H,6-7H2,1-3H3.
What are the key properties of 3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione?
3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione has a molecular weight of 248.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-7-methyltricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione is sourced from PubChem (CID 67669385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).