4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione

C13H14O3 — CID 91735351

IUPAC4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione
SMILESCCOC1=CC(=O)C2=C(C1=O)C1CCC2C1
InChIInChI=1S/C13H14O3/c1-2-16-10-6-9(14)11-7-3-4-8(5-7)12(11)13(10)15/h6-8H,2-5H2,1H3
InChIKeyJHIFFFYKLGQLKJ-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.79
Rot. Bonds2

About 4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione

4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione (PubChem CID 91735351) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione.

Molecular Properties

Compound Name4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione
PubChem CID91735351
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione
SMILESCCOC1=CC(=O)C2=C(C1=O)C1CCC2C1
InChIInChI=1S/C13H14O3/c1-2-16-10-6-9(14)11-7-3-4-8(5-7)12(11)13(10)15/h6-8H,2-5H2,1H3
InChIKeyJHIFFFYKLGQLKJ-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 25223926
(6S)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 101274655
(6S)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 135055622
6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 12141478
(6R)-6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 45098316
(6R)-6-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 45098774
6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 85921669
2-cyclohexyl-1-(3,4-dihydro-2H-pyran-6-yl)prop-2-en-1-one
CID 85991140
(6S)-6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 93508358
(6R)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 130742542
4-Tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
CID 134919371
2-ethoxy-3a-methyl-5,6-dihydro-4H-inden-1-one
CID 134933024

Frequently Asked Questions

What is the IUPAC name of 4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione?
The IUPAC name of 4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione (CID 91735351) is 4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione.
What is the SMILES notation for 4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione?
The canonical SMILES for 4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione is CCOC1=CC(=O)C2=C(C1=O)C1CCC2C1.
What is the InChIKey of 4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione?
The InChIKey is JHIFFFYKLGQLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-16-10-6-9(14)11-7-3-4-8(5-7)12(11)13(10)15/h6-8H,2-5H2,1H3.
What are the key properties of 4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione?
4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione has a molecular weight of 218.25 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxytricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6-dione is sourced from PubChem (CID 91735351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).