1,2,5,6,7,8a-hexahydroazulene-4,8-dione

C10H12O2 — CID 71323391

IUPAC1,2,5,6,7,8a-hexahydroazulene-4,8-dione
SMILESO=C1CCCC(=O)C2CCC=C12
InChIInChI=1S/C10H12O2/c11-9-5-2-6-10(12)8-4-1-3-7(8)9/h3,8H,1-2,4-6H2
InChIKeyIUOZKYGJZXZGTH-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.64
Rot. Bonds

About 1,2,5,6,7,8a-hexahydroazulene-4,8-dione

1,2,5,6,7,8a-hexahydroazulene-4,8-dione (PubChem CID 71323391) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1,2,5,6,7,8a-hexahydroazulene-4,8-dione.

Molecular Properties

Compound Name1,2,5,6,7,8a-hexahydroazulene-4,8-dione
PubChem CID71323391
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1,2,5,6,7,8a-hexahydroazulene-4,8-dione
SMILESO=C1CCCC(=O)C2CCC=C12
InChIInChI=1S/C10H12O2/c11-9-5-2-6-10(12)8-4-1-3-7(8)9/h3,8H,1-2,4-6H2
InChIKeyIUOZKYGJZXZGTH-UHFFFAOYSA-N
XLogP1.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,5,6,7,8a-hexahydroazulene-4,8-dione?
The IUPAC name of 1,2,5,6,7,8a-hexahydroazulene-4,8-dione (CID 71323391) is 1,2,5,6,7,8a-hexahydroazulene-4,8-dione.
What is the SMILES notation for 1,2,5,6,7,8a-hexahydroazulene-4,8-dione?
The canonical SMILES for 1,2,5,6,7,8a-hexahydroazulene-4,8-dione is O=C1CCCC(=O)C2CCC=C12.
What is the InChIKey of 1,2,5,6,7,8a-hexahydroazulene-4,8-dione?
The InChIKey is IUOZKYGJZXZGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-9-5-2-6-10(12)8-4-1-3-7(8)9/h3,8H,1-2,4-6H2.
What are the key properties of 1,2,5,6,7,8a-hexahydroazulene-4,8-dione?
1,2,5,6,7,8a-hexahydroazulene-4,8-dione has a molecular weight of 164.20 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6,7,8a-hexahydroazulene-4,8-dione is sourced from PubChem (CID 71323391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).