1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione

C14H16O4 — CID 5314633

IUPAC1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
SMILESCOC1=CC(=O)C2=C(C1=O)C1CCC2(OC)CC1
InChIInChI=1S/C14H16O4/c1-17-10-7-9(15)12-11(13(10)16)8-3-5-14(12,18-2)6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyLVZBXDQQTYCSHB-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.55
Rot. Bonds2

About 1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione

1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione (PubChem CID 5314633) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione.

Molecular Properties

Compound Name1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
PubChem CID5314633
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione
SMILESCOC1=CC(=O)C2=C(C1=O)C1CCC2(OC)CC1
InChIInChI=1S/C14H16O4/c1-17-10-7-9(15)12-11(13(10)16)8-3-5-14(12,18-2)6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyLVZBXDQQTYCSHB-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione?
The IUPAC name of 1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione (CID 5314633) is 1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione.
What is the SMILES notation for 1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione?
The canonical SMILES for 1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione is COC1=CC(=O)C2=C(C1=O)C1CCC2(OC)CC1.
What is the InChIKey of 1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione?
The InChIKey is LVZBXDQQTYCSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-17-10-7-9(15)12-11(13(10)16)8-3-5-14(12,18-2)6-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione?
1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione has a molecular weight of 248.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxytricyclo[6.2.2.02,7]dodeca-2(7),4-diene-3,6-dione is sourced from PubChem (CID 5314633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).