6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

C12H14O3 — CID 13498878

IUPAC6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCCOC1=CCC2C(=O)C=CC(=O)C2C1
InChIInChI=1S/C12H14O3/c1-2-15-8-3-4-9-10(7-8)12(14)6-5-11(9)13/h3,5-6,9-10H,2,4,7H2,1H3
InChIKeyOHOQJXVMWCDMLN-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.64
Rot. Bonds2

About 6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (PubChem CID 13498878) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
PubChem CID13498878
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCCOC1=CCC2C(=O)C=CC(=O)C2C1
InChIInChI=1S/C12H14O3/c1-2-15-8-3-4-9-10(7-8)12(14)6-5-11(9)13/h3,5-6,9-10H,2,4,7H2,1H3
InChIKeyOHOQJXVMWCDMLN-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The IUPAC name of 6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (CID 13498878) is 6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for 6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for 6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is CCOC1=CCC2C(=O)C=CC(=O)C2C1.
What is the InChIKey of 6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The InChIKey is OHOQJXVMWCDMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-15-8-3-4-9-10(7-8)12(14)6-5-11(9)13/h3,5-6,9-10H,2,4,7H2,1H3.
What are the key properties of 6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione has a molecular weight of 206.24 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 13498878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).