1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C15H14Cl4O4 — CID 4205160

IUPAC1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCCOC1(OCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C(=O)C=CC(=O)C12
InChIInChI=1S/C15H14Cl4O4/c1-3-22-15(23-4-2)13(18)9-7(20)5-6-8(21)10(9)14(15,19)12(17)11(13)16/h5-6,9-10H,3-4H2,1-2H3
InChIKeyRFSQLNWNPPSREQ-UHFFFAOYSA-N
MW400.09 g/mol
LogP3.37
Rot. Bonds4

About 1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 4205160) has the molecular formula C15H14Cl4O4 and a molecular weight of 400.09 g/mol. Its IUPAC name is 1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID4205160
Molecular FormulaC15H14Cl4O4
Molecular Weight400.09 g/mol
Exact Mass397.96
IUPAC Name1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCCOC1(OCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C(=O)C=CC(=O)C12
InChIInChI=1S/C15H14Cl4O4/c1-3-22-15(23-4-2)13(18)9-7(20)5-6-8(21)10(9)14(15,19)12(17)11(13)16/h5-6,9-10H,3-4H2,1-2H3
InChIKeyRFSQLNWNPPSREQ-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.09
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of 1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 4205160) is 1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for 1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for 1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is CCOC1(OCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C(=O)C=CC(=O)C12.
What is the InChIKey of 1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is RFSQLNWNPPSREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl4O4/c1-3-22-15(23-4-2)13(18)9-7(20)5-6-8(21)10(9)14(15,19)12(17)11(13)16/h5-6,9-10H,3-4H2,1-2H3.
What are the key properties of 1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 400.09 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,9,10-tetrachloro-11,11-diethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 4205160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).